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

C15H19F3N2O — CID 11208803

IUPAC2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCC(C)C[C@@H](CO)Nc1ccc(CC#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O/c1-10(2)7-13(9-21)20-12-4-3-11(5-6-19)14(8-12)15(16,17)18/h3-4,8,10,13,20-21H,5,7,9H2,1-2H3/t13-/m0/s1
InChIKeyRIQUTSUVHCJXRK-ZDUSSCGKSA-N
MW300.32 g/mol
LogP3.59
Rot. Bonds6

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

2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 11208803) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID11208803
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCC(C)C[C@@H](CO)Nc1ccc(CC#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O/c1-10(2)7-13(9-21)20-12-4-3-11(5-6-19)14(8-12)15(16,17)18/h3-4,8,10,13,20-21H,5,7,9H2,1-2H3/t13-/m0/s1
InChIKeyRIQUTSUVHCJXRK-ZDUSSCGKSA-N
XLogP3.59
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(2-Hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile
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4-[[2-Hydroxy-2-(trifluoromethyl)cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
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4-(Propylamino)-2-(trifluoromethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile (CID 11208803) is 2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile is CC(C)C[C@@H](CO)Nc1ccc(CC#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is RIQUTSUVHCJXRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-10(2)7-13(9-21)20-12-4-3-11(5-6-19)14(8-12)15(16,17)18/h3-4,8,10,13,20-21H,5,7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile?
2-[4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.59, 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-hydroxy-4-methylpentan-2-yl]amino]-2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 11208803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).