4,4,4-trifluoro-2-phenylbutanoic acid

C10H9F3O2 — CID 59415192

IUPAC4,4,4-trifluoro-2-phenylbutanoic acid
SMILESO=C(O)C(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O2/c11-10(12,13)6-8(9(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)
InChIKeyHEIQZQVZMGICPT-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.81
Rot. Bonds3

About 4,4,4-trifluoro-2-phenylbutanoic acid

4,4,4-trifluoro-2-phenylbutanoic acid (PubChem CID 59415192) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-phenylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-phenylbutanoic acid
PubChem CID59415192
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name4,4,4-trifluoro-2-phenylbutanoic acid
SMILESO=C(O)C(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O2/c11-10(12,13)6-8(9(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)
InChIKeyHEIQZQVZMGICPT-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-4,4,4-trifluoro-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 125455508
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
(2R)-4,4-difluoro-2-phenylbutanoic acid
CID 95757342
(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
CID 129404550
2-phenylbutanedioic acid
CID 161009404
(1S)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 54591246
(1R)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 92981235
2-phenyl-3-phosphanylpropanoic acid
CID 174900432
(2S)-2,3-diphenylpropanoic acid
CID 737125
europium;tris(2-phenylbutanedioic acid)
CID 156846982
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-phenylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-phenylbutanoic acid (CID 59415192) is 4,4,4-trifluoro-2-phenylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-phenylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-phenylbutanoic acid is O=C(O)C(CC(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-2-phenylbutanoic acid?
The InChIKey is HEIQZQVZMGICPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-10(12,13)6-8(9(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15).
What are the key properties of 4,4,4-trifluoro-2-phenylbutanoic acid?
4,4,4-trifluoro-2-phenylbutanoic acid has a molecular weight of 218.17 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-phenylbutanoic acid is sourced from PubChem (CID 59415192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).