3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid

C11H10F4O2 — CID 175735920

IUPAC3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CC(F)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F4O2/c12-8(6-10(16)17)5-7-3-1-2-4-9(7)11(13,14)15/h1-4,8H,5-6H2,(H,16,17)
InChIKeyGGGVBWWAPQOZHU-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.06
Rot. Bonds4

About 3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid

3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 175735920) has the molecular formula C11H10F4O2 and a molecular weight of 250.19 g/mol. Its IUPAC name is 3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid
PubChem CID175735920
Molecular FormulaC11H10F4O2
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Name3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CC(F)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F4O2/c12-8(6-10(16)17)5-7-3-1-2-4-9(7)11(13,14)15/h1-4,8H,5-6H2,(H,16,17)
InChIKeyGGGVBWWAPQOZHU-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 70254547
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(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67361324
2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid
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(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
2-fluoro-3-[2-(trifluoromethyl)phenyl]propanal
CID 105475140
1-phenyl-2-[2-(trifluoromethyl)phenyl]ethanol
CID 25233734
N-(1-hydroxy-3-phenylpropan-2-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 109387993
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
(2R)-2-[[2-(trifluoromethyl)phenyl]methylamino]propanoic acid
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CID 107028778

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid (CID 175735920) is 3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid is O=C(O)CC(F)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is GGGVBWWAPQOZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O2/c12-8(6-10(16)17)5-7-3-1-2-4-9(7)11(13,14)15/h1-4,8H,5-6H2,(H,16,17).
What are the key properties of 3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid?
3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 250.19 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 175735920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).