3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid

C17H16F2O2 — CID 175027747

IUPAC3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid
SMILESCc1ccccc1C(F)(F)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C17H16F2O2/c1-12-5-2-3-8-15(12)17(18,19)14-7-4-6-13(11-14)9-10-16(20)21/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyHFNZHAURTSABFN-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.15
Rot. Bonds5

About 3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid

3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid (PubChem CID 175027747) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid
PubChem CID175027747
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Name3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid
SMILESCc1ccccc1C(F)(F)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C17H16F2O2/c1-12-5-2-3-8-15(12)17(18,19)14-7-4-6-13(11-14)9-10-16(20)21/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyHFNZHAURTSABFN-UHFFFAOYSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-difluoro-3-(2-methylphenyl)propanoic acid
CID 84669252
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
3-[3-(1,1-diphenylethyl)-4-hydroxyphenyl]propanoic acid
CID 154452580
3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
CID 59296246
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
lanthanum;3-phenylpropanoic acid
CID 174887955
ethyl (3R)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
CID 140935923
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20993456
4-[3-[2-(trifluoromethyl)phenyl]phenyl]butan-2-one
CID 82540770
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
methanol;3-phenylpropanoic acid;prop-1-yne
CID 167587134

Frequently Asked Questions

What is the IUPAC name of 3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid (CID 175027747) is 3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid is Cc1ccccc1C(F)(F)c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid?
The InChIKey is HFNZHAURTSABFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2/c1-12-5-2-3-8-15(12)17(18,19)14-7-4-6-13(11-14)9-10-16(20)21/h2-8,11H,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid?
3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid has a molecular weight of 290.31 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 175027747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).