2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline

C14H19F2NO2S — CID 103585711

IUPAC2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
SMILESCc1cc(F)c(NC2CCCC(S(C)(=O)=O)C2)cc1F
InChIInChI=1S/C14H19F2NO2S/c1-9-6-13(16)14(8-12(9)15)17-10-4-3-5-11(7-10)20(2,18)19/h6,8,10-11,17H,3-5,7H2,1-2H3
InChIKeyQGTQQVBYWKSLLB-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.04
Rot. Bonds3

About 2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline

2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline (PubChem CID 103585711) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is 2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline.

Molecular Properties

Compound Name2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
PubChem CID103585711
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Name2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
SMILESCc1cc(F)c(NC2CCCC(S(C)(=O)=O)C2)cc1F
InChIInChI=1S/C14H19F2NO2S/c1-9-6-13(16)14(8-12(9)15)17-10-4-3-5-11(7-10)20(2,18)19/h6,8,10-11,17H,3-5,7H2,1-2H3
InChIKeyQGTQQVBYWKSLLB-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
CID 104726787
8-fluoro-2-methyl-N-(3-methylsulfonylcyclohexyl)quinolin-4-amine
CID 133394333
3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline
CID 107573956
6-fluoro-2-methyl-N-(3-methylsulfonylcyclohexyl)quinolin-4-amine
CID 133394331
N-(2,5-difluoro-4-methylphenyl)-2-ethyloxan-4-amine
CID 103585048
4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline
CID 107788960
N-[(4-fluorophenyl)methyl]-3-methylsulfonylcyclohexan-1-amine
CID 79003256
2-ethyl-N-(3-methylsulfonylcyclohexyl)quinolin-4-amine
CID 133402276
(4-bromo-3,5-dimethylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 114329804
1-N-cyclopentyl-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589776
5,6-dimethyl-N-[(1S,3R)-3-methylsulfonylcyclohexyl]-1-benzofuran-2-carboxamide
CID 96565515
(2-fluoro-5-methylphenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115786050

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline?
The IUPAC name of 2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline (CID 103585711) is 2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline.
What is the SMILES notation for 2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline?
The canonical SMILES for 2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline is Cc1cc(F)c(NC2CCCC(S(C)(=O)=O)C2)cc1F.
What is the InChIKey of 2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline?
The InChIKey is QGTQQVBYWKSLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-9-6-13(16)14(8-12(9)15)17-10-4-3-5-11(7-10)20(2,18)19/h6,8,10-11,17H,3-5,7H2,1-2H3.
What are the key properties of 2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline?
2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline has a molecular weight of 303.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline is sourced from PubChem (CID 103585711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).