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

C14H17F3N2O — CID 11173678

IUPAC2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCCC[C@@H](CO)Nc1ccc(CC#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c1-2-3-12(9-20)19-11-5-4-10(6-7-18)13(8-11)14(15,16)17/h4-5,8,12,19-20H,2-3,6,9H2,1H3/t12-/m0/s1
InChIKeyQGDRAJXAWCJJMC-LBPRGKRZSA-N
MW286.30 g/mol
LogP3.34
Rot. Bonds6

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

2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 11173678) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID11173678
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCCC[C@@H](CO)Nc1ccc(CC#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c1-2-3-12(9-20)19-11-5-4-10(6-7-18)13(8-11)14(15,16)17/h4-5,8,12,19-20H,2-3,6,9H2,1H3/t12-/m0/s1
InChIKeyQGDRAJXAWCJJMC-LBPRGKRZSA-N
XLogP3.34
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile (CID 11173678) is 2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile is CCC[C@@H](CO)Nc1ccc(CC#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is QGDRAJXAWCJJMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-2-3-12(9-20)19-11-5-4-10(6-7-18)13(8-11)14(15,16)17/h4-5,8,12,19-20H,2-3,6,9H2,1H3/t12-/m0/s1.
What are the key properties of 2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile?
2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 286.30 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 11173678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).