1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea

C126H176ClF10N9O10S2 — CID 157188916

IUPAC1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea
SMILESCC(C)Cc1cc(F)cc(F)c1.CC(C)Cc1ccc(Cl)c(OC(F)(F)F)c1.CC(C)Cc1ccc(F)c(C(F)(F)F)c1.CC(C)Cc1ccc(F)c(OC(C)C)c1.CC(C)Cc1ccc(N)cc1.CC(C)Cc1cccc(CNC(N)=O)c1.CC(C)Cc1cccc(NC(N)=O)c1.CC(C)Cc1cccc(NS(C)(=O)=O)c1.CC(C)Cc1cccc(S(N)(=O)=O)c1.CN(C)C(=O)c1ccc(CC(C)(C)C)cc1.CNC(=O)c1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C14H21NO.C13H19FO.C13H19NO.C12H18N2O.C11H12ClF3O.C11H12F4.C11H16N2O.C11H17NO2S.C10H12F2.C10H15NO2S.C10H15N/c1-14(2,3)10-11-6-8-12(9-7-11)13(16)15(4)5;1-9(2)7-11-5-6-12(14)13(8-11)15-10(3)4;1-13(2,3)9-10-5-7-11(8-6-10)12(15)14-4;1-9(2)6-10-4-3-5-11(7-10)8-14-12(13)15;1-7(2)5-8-3-4-9(12)10(6-8)16-11(13,14)15;1-7(2)5-8-3-4-10(12)9(6-8)11(13,14)15;1-8(2)6-9-4-3-5-10(7-9)13-11(12)14;1-9(2)7-10-5-4-6-11(8-10)12-15(3,13)14;1-7(2)3-8-4-9(11)6-10(12)5-8;1-8(2)6-9-4-3-5-10(7-9)14(11,12)13;1-8(2)7-9-3-5-10(11)6-4-9/h6-9H,10H2,1-5H3;5-6,8-10H,7H2,1-4H3;5-8H,9H2,1-4H3,(H,14,15);3-5,7,9H,6,8H2,1-2H3,(H3,13,14,15);3-4,6-7H,5H2,1-2H3;3-4,6-7H,5H2,1-2H3;3-5,7-8H,6H2,1-2H3,(H3,12,13,14);4-6,8-9,12H,7H2,1-3H3;4-7H,3H2,1-2H3;3-5,7-8H,6H2,1-2H3,(H2,11,12,13);3-6,8H,7,11H2,1-2H3
InChIKeyAPLPKYTWHGUFAU-UHFFFAOYSA-N
MW2266.41 g/mol
LogP31.75
Rot. Bonds31

About 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea

1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea (PubChem CID 157188916) has the molecular formula C126H176ClF10N9O10S2 and a molecular weight of 2266.41 g/mol. Its IUPAC name is 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea.

Molecular Properties

Compound Name1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea
PubChem CID157188916
Molecular FormulaC126H176ClF10N9O10S2
Molecular Weight2266.41 g/mol
Exact Mass2264.25
IUPAC Name1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea
SMILESCC(C)Cc1cc(F)cc(F)c1.CC(C)Cc1ccc(Cl)c(OC(F)(F)F)c1.CC(C)Cc1ccc(F)c(C(F)(F)F)c1.CC(C)Cc1ccc(F)c(OC(C)C)c1.CC(C)Cc1ccc(N)cc1.CC(C)Cc1cccc(CNC(N)=O)c1.CC(C)Cc1cccc(NC(N)=O)c1.CC(C)Cc1cccc(NS(C)(=O)=O)c1.CC(C)Cc1cccc(S(N)(=O)=O)c1.CN(C)C(=O)c1ccc(CC(C)(C)C)cc1.CNC(=O)c1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C14H21NO.C13H19FO.C13H19NO.C12H18N2O.C11H12ClF3O.C11H12F4.C11H16N2O.C11H17NO2S.C10H12F2.C10H15NO2S.C10H15N/c1-14(2,3)10-11-6-8-12(9-7-11)13(16)15(4)5;1-9(2)7-11-5-6-12(14)13(8-11)15-10(3)4;1-13(2,3)9-10-5-7-11(8-6-10)12(15)14-4;1-9(2)6-10-4-3-5-11(7-10)8-14-12(13)15;1-7(2)5-8-3-4-9(12)10(6-8)16-11(13,14)15;1-7(2)5-8-3-4-10(12)9(6-8)11(13,14)15;1-8(2)6-9-4-3-5-10(7-9)13-11(12)14;1-9(2)7-10-5-4-6-11(8-10)12-15(3,13)14;1-7(2)3-8-4-9(11)6-10(12)5-8;1-8(2)6-9-4-3-5-10(7-9)14(11,12)13;1-8(2)7-9-3-5-10(11)6-4-9/h6-9H,10H2,1-5H3;5-6,8-10H,7H2,1-4H3;5-8H,9H2,1-4H3,(H,14,15);3-5,7,9H,6,8H2,1-2H3,(H3,13,14,15);3-4,6-7H,5H2,1-2H3;3-4,6-7H,5H2,1-2H3;3-5,7-8H,6H2,1-2H3,(H3,12,13,14);4-6,8-9,12H,7H2,1-3H3;4-7H,3H2,1-2H3;3-5,7-8H,6H2,1-2H3,(H2,11,12,13);3-6,8H,7,11H2,1-2H3
InChIKeyAPLPKYTWHGUFAU-UHFFFAOYSA-N
XLogP31.75
TPSA310.46 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms158
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002266.41
LogP ≤ 531.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea?
The IUPAC name of 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea (CID 157188916) is 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea.
What is the SMILES notation for 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea?
The canonical SMILES for 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea is CC(C)Cc1cc(F)cc(F)c1.CC(C)Cc1ccc(Cl)c(OC(F)(F)F)c1.CC(C)Cc1ccc(F)c(C(F)(F)F)c1.CC(C)Cc1ccc(F)c(OC(C)C)c1.CC(C)Cc1ccc(N)cc1.CC(C)Cc1cccc(CNC(N)=O)c1.CC(C)Cc1cccc(NC(N)=O)c1.CC(C)Cc1cccc(NS(C)(=O)=O)c1.CC(C)Cc1cccc(S(N)(=O)=O)c1.CN(C)C(=O)c1ccc(CC(C)(C)C)cc1.CNC(=O)c1ccc(CC(C)(C)C)cc1.
What is the InChIKey of 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea?
The InChIKey is APLPKYTWHGUFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C13H19FO.C13H19NO.C12H18N2O.C11H12ClF3O.C11H12F4.C11H16N2O.C11H17NO2S.C10H12F2.C10H15NO2S.C10H15N/c1-14(2,3)10-11-6-8-12(9-7-11)13(16)15(4)5;1-9(2)7-11-5-6-12(14)13(8-11)15-10(3)4;1-13(2,3)9-10-5-7-11(8-6-10)12(15)14-4;1-9(2)6-10-4-3-5-11(7-10)8-14-12(13)15;1-7(2)5-8-3-4-9(12)10(6-8)16-11(13,14)15;1-7(2)5-8-3-4-10(12)9(6-8)11(13,14)15;1-8(2)6-9-4-3-5-10(7-9)13-11(12)14;1-9(2)7-10-5-4-6-11(8-10)12-15(3,13)14;1-7(2)3-8-4-9(11)6-10(12)5-8;1-8(2)6-9-4-3-5-10(7-9)14(11,12)13;1-8(2)7-9-3-5-10(11)6-4-9/h6-9H,10H2,1-5H3;5-6,8-10H,7H2,1-4H3;5-8H,9H2,1-4H3,(H,14,15);3-5,7,9H,6,8H2,1-2H3,(H3,13,14,15);3-4,6-7H,5H2,1-2H3;3-4,6-7H,5H2,1-2H3;3-5,7-8H,6H2,1-2H3,(H3,12,13,14);4-6,8-9,12H,7H2,1-3H3;4-7H,3H2,1-2H3;3-5,7-8H,6H2,1-2H3,(H2,11,12,13);3-6,8H,7,11H2,1-2H3.
What are the key properties of 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea?
1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea has a molecular weight of 2266.41 g/mol, XLogP of 31.75, 31 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;1-fluoro-4-(2-methylpropyl)-2-propan-2-yloxybenzene;1-fluoro-4-(2-methylpropyl)-2-(trifluoromethyl)benzene;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]methylurea;[3-(2-methylpropyl)phenyl]urea is sourced from PubChem (CID 157188916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).