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

C12H13F3N2O — CID 11817748

IUPAC4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@@H](CO)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-2-9(7-18)17-10-4-3-8(6-16)11(5-10)12(13,14)15/h3-5,9,17-18H,2,7H2,1H3/t9-/m0/s1
InChIKeyWIMNZFXKUGDJMP-VIFPVBQESA-N
MW258.24 g/mol
LogP2.76
Rot. Bonds4

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

4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11817748) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11817748
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@@H](CO)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-2-9(7-18)17-10-4-3-8(6-16)11(5-10)12(13,14)15/h3-5,9,17-18H,2,7H2,1H3/t9-/m0/s1
InChIKeyWIMNZFXKUGDJMP-VIFPVBQESA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 11817748) is 4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile is CC[C@@H](CO)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WIMNZFXKUGDJMP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-2-9(7-18)17-10-4-3-8(6-16)11(5-10)12(13,14)15/h3-5,9,17-18H,2,7H2,1H3/t9-/m0/s1.
What are the key properties of 4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(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 4-[[(2S)-1-hydroxybutan-2-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11817748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).