2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile

C12H13F3N2O — CID 133434557

IUPAC2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
SMILESCC[C@H](CO)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H13F3N2O/c1-2-10(7-18)17-11-4-3-9(12(13,14)15)5-8(11)6-16/h3-5,10,17-18H,2,7H2,1H3/t10-/m1/s1
InChIKeySUIXUAVEIAOYEU-SNVBAGLBSA-N
MW258.24 g/mol
LogP2.76
Rot. Bonds4

About 2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile

2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 133434557) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
PubChem CID133434557
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
SMILESCC[C@H](CO)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H13F3N2O/c1-2-10(7-18)17-11-4-3-9(12(13,14)15)5-8(11)6-16/h3-5,10,17-18H,2,7H2,1H3/t10-/m1/s1
InChIKeySUIXUAVEIAOYEU-SNVBAGLBSA-N
XLogP2.76
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305
5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
CID 114893688
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile
CID 133445082
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108
methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
CID 61497788
methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
CID 115911092
2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 103390794
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
CID 115657750

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile (CID 133434557) is 2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile is CC[C@H](CO)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is SUIXUAVEIAOYEU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-2-10(7-18)17-11-4-3-9(12(13,14)15)5-8(11)6-16/h3-5,10,17-18H,2,7H2,1H3/t10-/m1/s1.
What are the key properties of 2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile?
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133434557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).