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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea — IUPAC name, SMILES, InChIKey & properties

Name: 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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea (PubChem CID 157140678) has the molecular formula C91H124ClF9N6O8S2 and a molecular weight of 1700.60 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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea.

Molecular Properties

Compound Name	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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea
PubChem CID	157140678
Molecular Formula	C91H124ClF9N6O8S2
Molecular Weight	1700.60 g/mol
Exact Mass	1698.85
IUPAC Name	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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea
SMILES	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)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
InChI	InChI=1S/C14H21NO.C13H19NO.C11H12ClF3O.C11H12F4.C11H16N2O.C11H17NO2S.C10H12F2.C10H15NO2S/c1-14(2,3)10-11-6-8-12(9-7-11)13(16)15(4)5;1-13(2,3)9-10-5-7-11(8-6-10)12(15)14-4;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/h6-9H,10H2,1-5H3;5-8H,9H2,1-4H3,(H,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)
InChIKey	AKDNXSRWKJAQEJ-UHFFFAOYSA-N
XLogP	23.42
TPSA	220.09 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	21
Heavy Atoms	117
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1700.60
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea (CID 157140678) 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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[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)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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea?

The InChIKey is AKDNXSRWKJAQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C13H19NO.C11H12ClF3O.C11H12F4.C11H16N2O.C11H17NO2S.C10H12F2.C10H15NO2S/c1-14(2,3)10-11-6-8-12(9-7-11)13(16)15(4)5;1-13(2,3)9-10-5-7-11(8-6-10)12(15)14-4;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/h6-9H,10H2,1-5H3;5-8H,9H2,1-4H3,(H,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).

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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea?

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-(trifluoromethyl)benzene;3-(2-methylpropyl)benzenesulfonamide;N-[3-(2-methylpropyl)phenyl]methanesulfonamide;[3-(2-methylpropyl)phenyl]urea is sourced from PubChem (CID 157140678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).