3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline

C14H18F3NO2S — CID 64759899

IUPAC3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESCS(=O)(=O)c1cccc(NC2CCCCC2C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2S/c1-21(19,20)11-6-4-5-10(9-11)18-13-8-3-2-7-12(13)14(15,16)17/h4-6,9,12-13,18H,2-3,7-8H2,1H3
InChIKeyKPVUEMMSMCWNKY-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.62
Rot. Bonds3

About 3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline

3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 64759899) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
PubChem CID64759899
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESCS(=O)(=O)c1cccc(NC2CCCCC2C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2S/c1-21(19,20)11-6-4-5-10(9-11)18-13-8-3-2-7-12(13)14(15,16)17/h4-6,9,12-13,18H,2-3,7-8H2,1H3
InChIKeyKPVUEMMSMCWNKY-UHFFFAOYSA-N
XLogP3.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64758672
[3-[[2-(trifluoromethyl)cyclohexyl]amino]phenyl]methanol
CID 64759496
N-(3-methylsulfonylphenyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 60923902
3-methylsulfonyl-N-(2-pyrrolidin-2-ylcyclopentyl)aniline
CID 79536883
3-propoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64758477
N-(3-methylsulfonylphenyl)spiro[4.5]decan-8-amine
CID 114817465
(3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 96567767
N-(3-methylsulfonylphenyl)pyrrolidin-3-amine
CID 79730618
N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline
CID 65046898
3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 104775706
4-bromo-3,5-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 107572276
N-(dicyclopropylmethyl)-3-methylsulfonylaniline
CID 54861516

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline (CID 64759899) is 3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline is CS(=O)(=O)c1cccc(NC2CCCCC2C(F)(F)F)c1.
What is the InChIKey of 3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is KPVUEMMSMCWNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-21(19,20)11-6-4-5-10(9-11)18-13-8-3-2-7-12(13)14(15,16)17/h4-6,9,12-13,18H,2-3,7-8H2,1H3.
What are the key properties of 3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline?
3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 321.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 64759899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).