N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline

C13H16F3NO2S — CID 65046898

IUPACN-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline
SMILESCS(=O)(=O)C1CCCC1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2S/c1-20(18,19)12-7-3-6-11(12)17-10-5-2-4-9(8-10)13(14,15)16/h2,4-5,8,11-12,17H,3,6-7H2,1H3
InChIKeyZYPQUOBEZSAINK-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.08
Rot. Bonds3

About N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline

N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline (PubChem CID 65046898) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline
PubChem CID65046898
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC NameN-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline
SMILESCS(=O)(=O)C1CCCC1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2S/c1-20(18,19)12-7-3-6-11(12)17-10-5-2-4-9(8-10)13(14,15)16/h2,4-5,8,11-12,17H,3,6-7H2,1H3
InChIKeyZYPQUOBEZSAINK-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylcyclohexyl)-3-(trifluoromethyl)aniline
CID 43104879
3-methylsulfonyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64759899
2-[cyclopentyl(methylsulfonyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113148963
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511458
N-(5-methyl-2-propan-2-ylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63419352
N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511245
1-methyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 62975033
1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
CID 49186446
6-methyl-2-[3-(trifluoromethyl)anilino]-1,3-diazinan-4-one
CID 78202559
(3R)-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 7116118
2-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64644682

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline?
The IUPAC name of N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline (CID 65046898) is N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline is CS(=O)(=O)C1CCCC1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline?
The InChIKey is ZYPQUOBEZSAINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-20(18,19)12-7-3-6-11(12)17-10-5-2-4-9(8-10)13(14,15)16/h2,4-5,8,11-12,17H,3,6-7H2,1H3.
What are the key properties of N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline?
N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline has a molecular weight of 307.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylcyclopentyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 65046898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).