4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile

C13H15F3N2O — CID 11161594

IUPAC4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCCC[C@@H](CO)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O/c1-2-3-11(8-19)18-10-5-4-9(7-17)12(6-10)13(14,15)16/h4-6,11,18-19H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyFLTRRQYNLKUURD-NSHDSACASA-N
MW272.27 g/mol
LogP3.15
Rot. Bonds5

About 4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11161594) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11161594
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCCC[C@@H](CO)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O/c1-2-3-11(8-19)18-10-5-4-9(7-17)12(6-10)13(14,15)16/h4-6,11,18-19H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyFLTRRQYNLKUURD-NSHDSACASA-N
XLogP3.15
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 11161594) is 4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile is CCC[C@@H](CO)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FLTRRQYNLKUURD-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-2-3-11(8-19)18-10-5-4-9(7-17)12(6-10)13(14,15)16/h4-6,11,18-19H,2-3,8H2,1H3/t11-/m0/s1.
What are the key properties of 4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 272.27 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11161594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).