3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C16H13F3O2 — CID 94303681

IUPAC3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H13F3O2/c17-16(18,19)14-7-5-12(6-8-14)13-3-1-2-11(10-13)4-9-15(20)21/h1-3,5-8,10H,4,9H2,(H,20,21)
InChIKeyDSVHRCFWNWVZBQ-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.39
Rot. Bonds4

About 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 94303681) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID94303681
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H13F3O2/c17-16(18,19)14-7-5-12(6-8-14)13-3-1-2-11(10-13)4-9-15(20)21/h1-3,5-8,10H,4,9H2,(H,20,21)
InChIKeyDSVHRCFWNWVZBQ-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
CID 162182546
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118222623
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
CID 167840837
3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
CID 59296246
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219227

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 94303681) is 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is O=C(O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is DSVHRCFWNWVZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c17-16(18,19)14-7-5-12(6-8-14)13-3-1-2-11(10-13)4-9-15(20)21/h1-3,5-8,10H,4,9H2,(H,20,21).
What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 294.27 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 94303681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).