3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid

C12H12F4O2 — CID 83402778

IUPAC3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(C(F)(F)F)ccc1F)C(=O)O
InChIInChI=1S/C12H12F4O2/c1-11(2,10(17)18)6-7-5-8(12(14,15)16)3-4-9(7)13/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyWCNVRRZJAJKSNF-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.50
Rot. Bonds3

About 3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid

3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 83402778) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID83402778
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(C(F)(F)F)ccc1F)C(=O)O
InChIInChI=1S/C12H12F4O2/c1-11(2,10(17)18)6-7-5-8(12(14,15)16)3-4-9(7)13/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyWCNVRRZJAJKSNF-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-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117414551
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
3,3,3-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-hydroxypropanamide
CID 154217889
3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117325421
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene
CID 129147241
3-(2,5-difluorophenyl)-2,2-difluoropropanoic acid
CID 116838238
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 79032953
3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398967
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid
CID 122039932
2,2-dimethyl-3-[6-(trifluoromethyl)-1-benzofuran-2-yl]propanoic acid
CID 117195729
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid (CID 83402778) is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cc(C(F)(F)F)ccc1F)C(=O)O.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is WCNVRRZJAJKSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-11(2,10(17)18)6-7-5-8(12(14,15)16)3-4-9(7)13/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid?
3-[2-fluoro-5-(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-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 83402778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).