3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid

C16H14F2O2 — CID 117442171

IUPAC3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(F)c(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C16H14F2O2/c1-10(16(19)20)7-11-8-13(15(18)14(17)9-11)12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,19,20)
InChIKeyPGWDCMMQHOTZNL-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.89
Rot. Bonds4

About 3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid

3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid (PubChem CID 117442171) has the molecular formula C16H14F2O2 and a molecular weight of 276.28 g/mol. Its IUPAC name is 3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid
PubChem CID117442171
Molecular FormulaC16H14F2O2
Molecular Weight276.28 g/mol
Exact Mass276.10
IUPAC Name3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(F)c(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C16H14F2O2/c1-10(16(19)20)7-11-8-13(15(18)14(17)9-11)12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,19,20)
InChIKeyPGWDCMMQHOTZNL-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-3-(3,4-difluoro-5-phenylphenyl)propanoic acid
CID 117443881
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352
2-(3,4-difluoro-5-phenylphenyl)acetic acid
CID 117372910
3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117445810
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
1-(3,4-difluoro-5-phenylphenyl)ethanone
CID 117335912
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 59455543
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
2-amino-1-(3,4-difluoro-5-phenylphenyl)ethanol
CID 117375534
3-[5-(difluoromethyl)-2,3-difluorophenyl]-2-methylpropanoic acid
CID 117378292

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid (CID 117442171) is 3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid is CC(Cc1cc(F)c(F)c(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of 3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid?
The InChIKey is PGWDCMMQHOTZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O2/c1-10(16(19)20)7-11-8-13(15(18)14(17)9-11)12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,19,20).
What are the key properties of 3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid?
3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid has a molecular weight of 276.28 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117442171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).