4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile

C12H9F6NO — CID 127050295

IUPAC4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCCC(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-2-10(20,12(16,17)18)8-4-3-7(6-19)9(5-8)11(13,14)15/h3-5,20H,2H2,1H3
InChIKeyVAVXNTLZPNGTDJ-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.74
Rot. Bonds2

About 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile

4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 127050295) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID127050295
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCCC(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-2-10(20,12(16,17)18)8-4-3-7(6-19)9(5-8)11(13,14)15/h3-5,20H,2H2,1H3
InChIKeyVAVXNTLZPNGTDJ-UHFFFAOYSA-N
XLogP3.74
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile (CID 127050295) is 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile is CCC(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is VAVXNTLZPNGTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO/c1-2-10(20,12(16,17)18)8-4-3-7(6-19)9(5-8)11(13,14)15/h3-5,20H,2H2,1H3.
What are the key properties of 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127050295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).