2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide

C174H228F14N6O16S3 — CID 158028457

IUPAC2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide
SMILESCC(=O)Cc1cccc(C(C)C)c1.CC(=O)Cc1cccc(C(C)C)c1.CC(=O)NCc1cccc(C(C)C)c1.CC(=O)c1cc(F)cc(C(C)C)c1.CC(=O)c1cccc(C(C)C)c1.CC(=O)c1ccccc1C(C)C.CC(C)c1ccc(C(F)(F)F)cc1C(N)=O.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(CNS(C)(=O)=O)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1ccccc1NS(C)(=O)=O.CC(C)c1ccccc1S(N)(=O)=O.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1F
InChIInChI=1S/C14H21N.C12H17NO.2C12H16O.C11H12F3NO.C11H13FO.C11H17NO2S.2C11H14O.3C10H11F3O.C10H13F.C10H15NO2S.C10H14.C9H13NO2S/c1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-9(2)12-6-4-5-11(7-12)8-13-10(3)14;2*1-9(2)12-6-4-5-11(8-12)7-10(3)13;1-6(2)8-4-3-7(11(12,13)14)5-9(8)10(15)16;1-7(2)9-4-10(8(3)13)6-11(12)5-9;1-9(2)11-6-4-5-10(7-11)8-12-15(3,13)14;1-8(2)10-5-4-6-11(7-10)9(3)12;1-8(2)10-6-4-5-7-11(10)9(3)12;2*1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)9-6-4-5-8(3)10(9)11;1-8(2)9-6-4-5-7-10(9)11-14(3,12)13;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)13(10,11)12/h6-8,11-12H,3-5,9-10H2,1-2H3;4-7,9H,8H2,1-3H3,(H,13,14);2*4-6,8-9H,7H2,1-3H3;3-6H,1-2H3,(H2,15,16);4-7H,1-3H3;4-7,9,12H,8H2,1-3H3;2*4-8H,1-3H3;3*3-7H,1-2H3;4-7H,1-3H3;4-8,11H,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H2,10,11,12)
InChIKeyFGWRQGKMLJDWKO-UHFFFAOYSA-N
MW3021.94 g/mol
LogP47.23
Rot. Bonds36

About 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide

2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide (PubChem CID 158028457) has the molecular formula C174H228F14N6O16S3 and a molecular weight of 3021.94 g/mol. Its IUPAC name is 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide
PubChem CID158028457
Molecular FormulaC174H228F14N6O16S3
Molecular Weight3021.94 g/mol
Exact Mass3019.62
IUPAC Name2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide
SMILESCC(=O)Cc1cccc(C(C)C)c1.CC(=O)Cc1cccc(C(C)C)c1.CC(=O)NCc1cccc(C(C)C)c1.CC(=O)c1cc(F)cc(C(C)C)c1.CC(=O)c1cccc(C(C)C)c1.CC(=O)c1ccccc1C(C)C.CC(C)c1ccc(C(F)(F)F)cc1C(N)=O.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(CNS(C)(=O)=O)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1ccccc1NS(C)(=O)=O.CC(C)c1ccccc1S(N)(=O)=O.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1F
InChIInChI=1S/C14H21N.C12H17NO.2C12H16O.C11H12F3NO.C11H13FO.C11H17NO2S.2C11H14O.3C10H11F3O.C10H13F.C10H15NO2S.C10H14.C9H13NO2S/c1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-9(2)12-6-4-5-11(7-12)8-13-10(3)14;2*1-9(2)12-6-4-5-11(8-12)7-10(3)13;1-6(2)8-4-3-7(11(12,13)14)5-9(8)10(15)16;1-7(2)9-4-10(8(3)13)6-11(12)5-9;1-9(2)11-6-4-5-10(7-11)8-12-15(3,13)14;1-8(2)10-5-4-6-11(7-10)9(3)12;1-8(2)10-6-4-5-7-11(10)9(3)12;2*1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)9-6-4-5-8(3)10(9)11;1-8(2)9-6-4-5-7-10(9)11-14(3,12)13;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)13(10,11)12/h6-8,11-12H,3-5,9-10H2,1-2H3;4-7,9H,8H2,1-3H3,(H,13,14);2*4-6,8-9H,7H2,1-3H3;3-6H,1-2H3,(H2,15,16);4-7H,1-3H3;4-7,9,12H,8H2,1-3H3;2*4-8H,1-3H3;3*3-7H,1-2H3;4-7H,1-3H3;4-8,11H,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H2,10,11,12)
InChIKeyFGWRQGKMLJDWKO-UHFFFAOYSA-N
XLogP47.23
TPSA340.97 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003021.94
LogP ≤ 547.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide (CID 158028457) is 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide is CC(=O)Cc1cccc(C(C)C)c1.CC(=O)Cc1cccc(C(C)C)c1.CC(=O)NCc1cccc(C(C)C)c1.CC(=O)c1cc(F)cc(C(C)C)c1.CC(=O)c1cccc(C(C)C)c1.CC(=O)c1ccccc1C(C)C.CC(C)c1ccc(C(F)(F)F)cc1C(N)=O.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(CNS(C)(=O)=O)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1ccccc1NS(C)(=O)=O.CC(C)c1ccccc1S(N)(=O)=O.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1F.
What is the InChIKey of 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide?
The InChIKey is FGWRQGKMLJDWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C12H17NO.2C12H16O.C11H12F3NO.C11H13FO.C11H17NO2S.2C11H14O.3C10H11F3O.C10H13F.C10H15NO2S.C10H14.C9H13NO2S/c1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-9(2)12-6-4-5-11(7-12)8-13-10(3)14;2*1-9(2)12-6-4-5-11(8-12)7-10(3)13;1-6(2)8-4-3-7(11(12,13)14)5-9(8)10(15)16;1-7(2)9-4-10(8(3)13)6-11(12)5-9;1-9(2)11-6-4-5-10(7-11)8-12-15(3,13)14;1-8(2)10-5-4-6-11(7-10)9(3)12;1-8(2)10-6-4-5-7-11(10)9(3)12;2*1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)9-6-4-5-8(3)10(9)11;1-8(2)9-6-4-5-7-10(9)11-14(3,12)13;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)13(10,11)12/h6-8,11-12H,3-5,9-10H2,1-2H3;4-7,9H,8H2,1-3H3,(H,13,14);2*4-6,8-9H,7H2,1-3H3;3-6H,1-2H3,(H2,15,16);4-7H,1-3H3;4-7,9,12H,8H2,1-3H3;2*4-8H,1-3H3;3*3-7H,1-2H3;4-7H,1-3H3;4-8,11H,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H2,10,11,12).
What are the key properties of 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide?
2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide has a molecular weight of 3021.94 g/mol, XLogP of 47.23, 36 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-3-propan-2-ylbenzene;1-(3-fluoro-5-propan-2-ylphenyl)ethanone;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzenesulfonamide;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;N-(2-propan-2-ylphenyl)methanesulfonamide;N-[(3-propan-2-ylphenyl)methyl]acetamide;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide;1-(3-propan-2-ylphenyl)piperidine;bis(1-(3-propan-2-ylphenyl)propan-2-one);1-propan-2-yl-3-(trifluoromethoxy)benzene;bis(1-propan-2-yl-4-(trifluoromethoxy)benzene);2-propan-2-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 158028457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).