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

C17H15F3O2 — CID 159449038

IUPAC3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cc(F)cc(C)c1-c1cc(F)c(F)c(CCC(=O)O)c1
InChIInChI=1S/C17H15F3O2/c1-9-5-13(18)6-10(2)16(9)12-7-11(3-4-15(21)22)17(20)14(19)8-12/h5-8H,3-4H2,1-2H3,(H,21,22)
InChIKeyLTCXHBLXORLTNE-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.40
Rot. Bonds4

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

3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid (PubChem CID 159449038) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
PubChem CID159449038
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cc(F)cc(C)c1-c1cc(F)c(F)c(CCC(=O)O)c1
InChIInChI=1S/C17H15F3O2/c1-9-5-13(18)6-10(2)16(9)12-7-11(3-4-15(21)22)17(20)14(19)8-12/h5-8H,3-4H2,1-2H3,(H,21,22)
InChIKeyLTCXHBLXORLTNE-UHFFFAOYSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993
3-(3-chloro-2-fluoro-5-methylphenyl)propanoic acid
CID 84682257
5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
CID 117324857
3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
CID 156728572
3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid
CID 117414591
2-(2,5-difluoro-3-methylphenyl)acetic acid
CID 118999566
4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879235
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
2-[(2,3,5-trifluorophenyl)methylamino]acetic acid
CID 69099257
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid (CID 159449038) is 3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid is Cc1cc(F)cc(C)c1-c1cc(F)c(F)c(CCC(=O)O)c1.
What is the InChIKey of 3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?
The InChIKey is LTCXHBLXORLTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-9-5-13(18)6-10(2)16(9)12-7-11(3-4-15(21)22)17(20)14(19)8-12/h5-8H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid?
3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 308.30 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 159449038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).