4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid

C11H10F4O2 — CID 146050157

IUPAC4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid
SMILESCC(C(C(=O)O)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C11H10F4O2/c1-6(11(13,14)15)9(10(16)17)7-3-2-4-8(12)5-7/h2-6,9H,1H3,(H,16,17)
InChIKeyIRNVORQIGAVQBD-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.19
Rot. Bonds3

About 4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid

4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid (PubChem CID 146050157) has the molecular formula C11H10F4O2 and a molecular weight of 250.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid
PubChem CID146050157
Molecular FormulaC11H10F4O2
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Name4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid
SMILESCC(C(C(=O)O)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C11H10F4O2/c1-6(11(13,14)15)9(10(16)17)7-3-2-4-8(12)5-7/h2-6,9H,1H3,(H,16,17)
InChIKeyIRNVORQIGAVQBD-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylphenyl)butanoic acid
CID 151930463
2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 76742081
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate
CID 121016179
CID 87816852
CID 87816852
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455491
2-aminopropanoic acid;1,3-difluorobenzene;ethane
CID 143238171
2-(3-fluorophenyl)propanal
CID 20610109
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 78972642
1-amino-1-(3-fluorophenyl)propan-2-one
CID 55295099
2-[1-(3-fluorophenyl)ethylsulfamoyl]propanoic acid
CID 54964068

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid (CID 146050157) is 4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid is CC(C(C(=O)O)c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid?
The InChIKey is IRNVORQIGAVQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O2/c1-6(11(13,14)15)9(10(16)17)7-3-2-4-8(12)5-7/h2-6,9H,1H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid?
4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid has a molecular weight of 250.19 g/mol, XLogP of 3.19, 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-(3-fluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 146050157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).