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

C12H12F4O2 — CID 117414551

IUPAC3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C12H12F4O2/c1-11(2,10(17)18)6-7-3-4-8(5-9(7)13)12(14,15)16/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyRPNXNEFSJCJBEW-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.50
Rot. Bonds3

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

3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117414551) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117414551
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C12H12F4O2/c1-11(2,10(17)18)6-7-3-4-8(5-9(7)13)12(14,15)16/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyRPNXNEFSJCJBEW-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
3-(2,4-difluorophenyl)-2,2-difluoropropanoic acid
CID 116838253
3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398967
2,2-dimethyl-3-[6-(trifluoromethyl)-1-benzofuran-2-yl]propanoic acid
CID 117195729
[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl] cyclopropanecarboxylate
CID 175237979
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117328547
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
2-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-4-(trifluoromethyl)benzene
CID 142793986
1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687858

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid (CID 117414551) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(C(F)(F)F)cc1F)C(=O)O.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is RPNXNEFSJCJBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-11(2,10(17)18)6-7-3-4-8(5-9(7)13)12(14,15)16/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 264.22 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117414551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).