3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide

C12H11F3N2O2 — CID 122640222

IUPAC3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide
SMILESCC(O)(C(N)=O)C(c1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-11(19,10(17)18)9(12(13,14)15)8-4-2-7(6-16)3-5-8/h2-5,9,19H,1H3,(H2,17,18)
InChIKeyXHJVFQXRCFUSQQ-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.44
Rot. Bonds3

About 3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide

3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide (PubChem CID 122640222) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide
PubChem CID122640222
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide
SMILESCC(O)(C(N)=O)C(c1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-11(19,10(17)18)9(12(13,14)15)8-4-2-7(6-16)3-5-8/h2-5,9,19H,1H3,(H2,17,18)
InChIKeyXHJVFQXRCFUSQQ-UHFFFAOYSA-N
XLogP1.44
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-2-hydroxy-2-methyl-3-phenylbutanamide
CID 175410360
(2R,3S)-2-amino-4,4,4-trifluoro-3-(4-hydroxyphenyl)-2-methylbutanamide
CID 166708455
2-(4-cyanophenyl)-2-hydroxy-2-phenylacetamide
CID 139613574
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
CID 87226654
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide?
The IUPAC name of 3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide (CID 122640222) is 3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide.
What is the SMILES notation for 3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide?
The canonical SMILES for 3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide is CC(O)(C(N)=O)C(c1ccc(C#N)cc1)C(F)(F)F.
What is the InChIKey of 3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide?
The InChIKey is XHJVFQXRCFUSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-11(19,10(17)18)9(12(13,14)15)8-4-2-7(6-16)3-5-8/h2-5,9,19H,1H3,(H2,17,18).
What are the key properties of 3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide?
3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide has a molecular weight of 272.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-4,4,4-trifluoro-2-hydroxy-2-methylbutanamide is sourced from PubChem (CID 122640222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).