3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid

C18H14F6O2 — CID 167131153

IUPAC3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cc(C)c(-c2cc(C(F)(F)F)c(F)c(CCC(=O)O)c2F)c(F)c1
InChIInChI=1S/C18H14F6O2/c1-8-5-9(2)15(13(19)6-8)11-7-12(18(22,23)24)17(21)10(16(11)20)3-4-14(25)26/h5-7H,3-4H2,1-2H3,(H,25,26)
InChIKeyOUJYQLLLPIWJIO-UHFFFAOYSA-N
MW376.30 g/mol
LogP5.42
Rot. Bonds4

About 3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid

3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 167131153) has the molecular formula C18H14F6O2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID167131153
Molecular FormulaC18H14F6O2
Molecular Weight376.30 g/mol
Exact Mass376.09
IUPAC Name3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cc(C)c(-c2cc(C(F)(F)F)c(F)c(CCC(=O)O)c2F)c(F)c1
InChIInChI=1S/C18H14F6O2/c1-8-5-9(2)15(13(19)6-8)11-7-12(18(22,23)24)17(21)10(16(11)20)3-4-14(25)26/h5-7H,3-4H2,1-2H3,(H,25,26)
InChIKeyOUJYQLLLPIWJIO-UHFFFAOYSA-N
XLogP5.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.30
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate
CID 167131143
3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 175588043
ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine
CID 156728416
3-[5,7-dimethyl-2-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 84643492
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
4-(2-fluoro-4,6-dimethylphenyl)benzoic acid
CID 106882157
4-(2-carboxyethyl)-3,5-difluorobenzoic acid
CID 117331908
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
3-(2-fluoro-6-hydroxy-3-methylphenyl)propanoic acid
CID 84668059
2-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]acetic acid
CID 66523493
3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
CID 159449038
3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 67079520

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid (CID 167131153) is 3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid is Cc1cc(C)c(-c2cc(C(F)(F)F)c(F)c(CCC(=O)O)c2F)c(F)c1.
What is the InChIKey of 3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is OUJYQLLLPIWJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O2/c1-8-5-9(2)15(13(19)6-8)11-7-12(18(22,23)24)17(21)10(16(11)20)3-4-14(25)26/h5-7H,3-4H2,1-2H3,(H,25,26).
What are the key properties of 3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid?
3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 376.30 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 167131153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).