4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 133306946

IUPAC4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCC(O)C2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)13-7-12(6-5-11(13)8-19)20-9-14(21)10-3-1-2-4-10/h5-7,10,14,20-21H,1-4,9H2
InChIKeyFNXRBJIZRSGGOV-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.54
Rot. Bonds4

About 4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 133306946) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID133306946
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCC(O)C2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)13-7-12(6-5-11(13)8-19)20-9-14(21)10-3-1-2-4-10/h5-7,10,14,20-21H,1-4,9H2
InChIKeyFNXRBJIZRSGGOV-UHFFFAOYSA-N
XLogP3.54
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63905154
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 126600299
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 56583938
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 115625277

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 133306946) is 4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCC(O)C2CCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FNXRBJIZRSGGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)13-7-12(6-5-11(13)8-19)20-9-14(21)10-3-1-2-4-10/h5-7,10,14,20-21H,1-4,9H2.
What are the key properties of 4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133306946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).