1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide

C177H236ClF16N7O13S2 — CID 161219117

IUPAC1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
SMILESCC(C)(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)(C)c1ccc(F)c(C(=O)Cc2ccccc2)c1.CC(C)(C)c1ccc(F)c(C(=O)N2CCCC2)c1.CC(C)(C)c1ccc(F)c(C(=O)N2CCCCC2)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1ccccc1OCc1cccc(F)c1.CC(C)N1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.CC(C)c1c(F)cccc1Cl.CC(C)c1cccc(C(C)C)c1.CC(C)c1ccccc1C(=O)NCCO.CF.COc1cc(F)c(C(C)(C)C)cc1F.COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H29F3N2.C18H19FO.C17H19FO.C16H22FNO.C15H20FNO.C15H23NO4S.C12H17NO2.C12H18.C11H12F4.C11H14F2O.C11H17NO2S.C10H13F.C9H10ClF.CH3F/c1-14(2)24-10-8-23(9-11-24)13-15-6-7-16(18(3,4)5)12-17(15)19(20,21)22;1-18(2,3)14-9-10-16(19)15(12-14)17(20)11-13-7-5-4-6-8-13;1-17(2,3)15-9-4-5-10-16(15)19-12-13-7-6-8-14(18)11-13;1-16(2,3)12-7-8-14(17)13(11-12)15(19)18-9-5-4-6-10-18;1-15(2,3)11-6-7-13(16)12(10-11)14(18)17-8-4-5-9-17;1-15(2,3)12-5-6-13(19-4)14(11-12)21(17,18)16-7-9-20-10-8-16;1-9(2)10-5-3-4-6-11(10)12(15)13-7-8-14;1-9(2)11-6-5-7-12(8-11)10(3)4;1-10(2,3)7-4-8(11(13,14)15)6-9(12)5-7;1-11(2,3)7-5-9(13)10(14-4)6-8(7)12;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-6(2)9-7(10)4-3-5-8(9)11;1-2/h6-7,12,14H,8-11,13H2,1-5H3;4-10,12H,11H2,1-3H3;4-11H,12H2,1-3H3;7-8,11H,4-6,9-10H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;5-6,11H,7-10H2,1-4H3;3-6,9,14H,7-8H2,1-2H3,(H,13,15);5-10H,1-4H3;4-6H,1-3H3;5-6H,1-4H3;5-8,12H,1-4H3;4-7H,1-3H3;3-6H,1-2H3;1H3
InChIKeyUXGOCEMYPKVIPR-UHFFFAOYSA-N
MW3073.43 g/mol
LogP45.45
Rot. Bonds24

About 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide

1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide (PubChem CID 161219117) has the molecular formula C177H236ClF16N7O13S2 and a molecular weight of 3073.43 g/mol. Its IUPAC name is 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide.

Molecular Properties

Compound Name1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
PubChem CID161219117
Molecular FormulaC177H236ClF16N7O13S2
Molecular Weight3073.43 g/mol
Exact Mass3070.69
IUPAC Name1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
SMILESCC(C)(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)(C)c1ccc(F)c(C(=O)Cc2ccccc2)c1.CC(C)(C)c1ccc(F)c(C(=O)N2CCCC2)c1.CC(C)(C)c1ccc(F)c(C(=O)N2CCCCC2)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1ccccc1OCc1cccc(F)c1.CC(C)N1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.CC(C)c1c(F)cccc1Cl.CC(C)c1cccc(C(C)C)c1.CC(C)c1ccccc1C(=O)NCCO.CF.COc1cc(F)c(C(C)(C)C)cc1F.COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H29F3N2.C18H19FO.C17H19FO.C16H22FNO.C15H20FNO.C15H23NO4S.C12H17NO2.C12H18.C11H12F4.C11H14F2O.C11H17NO2S.C10H13F.C9H10ClF.CH3F/c1-14(2)24-10-8-23(9-11-24)13-15-6-7-16(18(3,4)5)12-17(15)19(20,21)22;1-18(2,3)14-9-10-16(19)15(12-14)17(20)11-13-7-5-4-6-8-13;1-17(2,3)15-9-4-5-10-16(15)19-12-13-7-6-8-14(18)11-13;1-16(2,3)12-7-8-14(17)13(11-12)15(19)18-9-5-4-6-10-18;1-15(2,3)11-6-7-13(16)12(10-11)14(18)17-8-4-5-9-17;1-15(2,3)12-5-6-13(19-4)14(11-12)21(17,18)16-7-9-20-10-8-16;1-9(2)10-5-3-4-6-11(10)12(15)13-7-8-14;1-9(2)11-6-5-7-12(8-11)10(3)4;1-10(2,3)7-4-8(11(13,14)15)6-9(12)5-7;1-11(2,3)7-5-9(13)10(14-4)6-8(7)12;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-6(2)9-7(10)4-3-5-8(9)11;1-2/h6-7,12,14H,8-11,13H2,1-5H3;4-10,12H,11H2,1-3H3;4-11H,12H2,1-3H3;7-8,11H,4-6,9-10H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;5-6,11H,7-10H2,1-4H3;3-6,9,14H,7-8H2,1-2H3,(H,13,15);5-10H,1-4H3;4-6H,1-3H3;5-6H,1-4H3;5-8,12H,1-4H3;4-7H,1-3H3;3-6H,1-2H3;1H3
InChIKeyUXGOCEMYPKVIPR-UHFFFAOYSA-N
XLogP45.45
TPSA233.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003073.43
LogP ≤ 545.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide with MolForge

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Related Compounds

1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-tert-butyl-1-fluoro-2-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
CID 157280398
3-tert-butylbenzonitrile;4-tert-butyl-N,N-diethylbenzamide;1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-ethenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;(5-tert-butyl-2-fluorophenyl)-morpholin-4-ylmethanone;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-tert-butyl-1-fluoro-2-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane
CID 157522392
2-chloro-1-methoxy-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;N,N-dimethyl-3-propan-2-ylbenzenesulfonamide;1,4-di(propan-2-yl)benzene;N,3-di(propan-2-yl)benzenesulfonamide;1-methoxy-2-methyl-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylaniline;(2-methoxy-5-propan-2-ylphenyl)methanol;1-methyl-2-propan-2-ylbenzene;3-methyl-1-(3-propan-2-ylphenyl)butan-1-one;N-(2-morpholin-4-ylethyl)-4-propan-2-ylbenzamide;(2-propan-2-ylphenyl)methanol;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 157824236
1-[(4-tert-butyl-2-chlorophenyl)methyl]-4-methyl-1,4-diazepane;4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
CID 158808618
4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methyl-1,4-diazepane;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
CID 159136192
1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;2-tert-butyl-N-(2-hydroxyethyl)benzamide;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-tert-butyl-3-propan-2-ylbenzene;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;fluoromethane
CID 159995170
4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide
CID 161678294

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide?
The IUPAC name of 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide (CID 161219117) is 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide.
What is the SMILES notation for 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide?
The canonical SMILES for 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide is CC(C)(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)(C)c1ccc(F)c(C(=O)Cc2ccccc2)c1.CC(C)(C)c1ccc(F)c(C(=O)N2CCCC2)c1.CC(C)(C)c1ccc(F)c(C(=O)N2CCCCC2)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1ccccc1OCc1cccc(F)c1.CC(C)N1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.CC(C)c1c(F)cccc1Cl.CC(C)c1cccc(C(C)C)c1.CC(C)c1ccccc1C(=O)NCCO.CF.COc1cc(F)c(C(C)(C)C)cc1F.COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide?
The InChIKey is UXGOCEMYPKVIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2.C18H19FO.C17H19FO.C16H22FNO.C15H20FNO.C15H23NO4S.C12H17NO2.C12H18.C11H12F4.C11H14F2O.C11H17NO2S.C10H13F.C9H10ClF.CH3F/c1-14(2)24-10-8-23(9-11-24)13-15-6-7-16(18(3,4)5)12-17(15)19(20,21)22;1-18(2,3)14-9-10-16(19)15(12-14)17(20)11-13-7-5-4-6-8-13;1-17(2,3)15-9-4-5-10-16(15)19-12-13-7-6-8-14(18)11-13;1-16(2,3)12-7-8-14(17)13(11-12)15(19)18-9-5-4-6-10-18;1-15(2,3)11-6-7-13(16)12(10-11)14(18)17-8-4-5-9-17;1-15(2,3)12-5-6-13(19-4)14(11-12)21(17,18)16-7-9-20-10-8-16;1-9(2)10-5-3-4-6-11(10)12(15)13-7-8-14;1-9(2)11-6-5-7-12(8-11)10(3)4;1-10(2,3)7-4-8(11(13,14)15)6-9(12)5-7;1-11(2,3)7-5-9(13)10(14-4)6-8(7)12;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-6(2)9-7(10)4-3-5-8(9)11;1-2/h6-7,12,14H,8-11,13H2,1-5H3;4-10,12H,11H2,1-3H3;4-11H,12H2,1-3H3;7-8,11H,4-6,9-10H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;5-6,11H,7-10H2,1-4H3;3-6,9,14H,7-8H2,1-2H3,(H,13,15);5-10H,1-4H3;4-6H,1-3H3;5-6H,1-4H3;5-8,12H,1-4H3;4-7H,1-3H3;3-6H,1-2H3;1H3.
What are the key properties of 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide?
1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide has a molecular weight of 3073.43 g/mol, XLogP of 45.45, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,5-difluoro-4-methoxybenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-[(3-fluorophenyl)methoxy]benzene;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-piperidin-1-ylmethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;4-(5-tert-butyl-2-methoxyphenyl)sulfonylmorpholine;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1-chloro-3-fluoro-2-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide is sourced from PubChem (CID 161219117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).