2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid

C11H8F3NO2 — CID 175737295

IUPAC2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
SMILESN#Cc1ccc(C(CC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)5-9(10(16)17)8-3-1-7(6-15)2-4-8/h1-4,9H,5H2,(H,16,17)
InChIKeyWUKXGVDKHXUGAB-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.68
Rot. Bonds3

About 2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid

2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid (PubChem CID 175737295) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
PubChem CID175737295
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
SMILESN#Cc1ccc(C(CC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)5-9(10(16)17)8-3-1-7(6-15)2-4-8/h1-4,9H,5H2,(H,16,17)
InChIKeyWUKXGVDKHXUGAB-UHFFFAOYSA-N
XLogP2.68
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
4,4,4-trifluoro-2-phenylbutanoic acid
CID 59415192
(2R)-4,4,4-trifluoro-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 125455508
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
4-(1-amino-3,3,3-trifluoropropyl)benzonitrile
CID 122174182
4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
CID 124518543
4-amino-2-[4-(4-cyanophenyl)phenyl]-4-oxobutanoic acid
CID 68837736
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile
CID 102107128
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid (CID 175737295) is 2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid is N#Cc1ccc(C(CC(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is WUKXGVDKHXUGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)5-9(10(16)17)8-3-1-7(6-15)2-4-8/h1-4,9H,5H2,(H,16,17).
What are the key properties of 2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid?
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid has a molecular weight of 243.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 175737295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).