4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile

C14H15F3N2S — CID 103704206

IUPAC4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCSC1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H15F3N2S/c1-20-12-5-4-10(6-12)19-11-3-2-9(8-18)13(7-11)14(15,16)17/h2-3,7,10,12,19H,4-6H2,1H3
InChIKeyWOLLYWGALASYLG-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.27
Rot. Bonds3

About 4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 103704206) has the molecular formula C14H15F3N2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID103704206
Molecular FormulaC14H15F3N2S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCSC1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H15F3N2S/c1-20-12-5-4-10(6-12)19-11-3-2-9(8-18)13(7-11)14(15,16)17/h2-3,7,10,12,19H,4-6H2,1H3
InChIKeyWOLLYWGALASYLG-UHFFFAOYSA-N
XLogP4.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 65482793
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile
CID 114122464
4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 63361800
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide
CID 163399624
4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 93453587
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile
CID 107788404
4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 68927590

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile (CID 103704206) is 4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile is CSC1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WOLLYWGALASYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2S/c1-20-12-5-4-10(6-12)19-11-3-2-9(8-18)13(7-11)14(15,16)17/h2-3,7,10,12,19H,4-6H2,1H3.
What are the key properties of 4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 300.35 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103704206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).