2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid

C16H10F4O2 — CID 22387545

IUPAC2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(C(F)(F)F)c(-c2ccccc2)c1F
InChIInChI=1S/C16H10F4O2/c1-9(15(21)22)11-7-8-12(16(18,19)20)13(14(11)17)10-5-3-2-4-6-10/h2-8H,1H2,(H,21,22)
InChIKeyWRHCTCBRKIIUJG-UHFFFAOYSA-N
MW310.25 g/mol
LogP4.61
Rot. Bonds3

About 2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid

2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 22387545) has the molecular formula C16H10F4O2 and a molecular weight of 310.25 g/mol. Its IUPAC name is 2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID22387545
Molecular FormulaC16H10F4O2
Molecular Weight310.25 g/mol
Exact Mass310.06
IUPAC Name2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(C(F)(F)F)c(-c2ccccc2)c1F
InChIInChI=1S/C16H10F4O2/c1-9(15(21)22)11-7-8-12(16(18,19)20)13(14(11)17)10-5-3-2-4-6-10/h2-8H,1H2,(H,21,22)
InChIKeyWRHCTCBRKIIUJG-UHFFFAOYSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 22387545) is 2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(C(F)(F)F)c(-c2ccccc2)c1F.
What is the InChIKey of 2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is WRHCTCBRKIIUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4O2/c1-9(15(21)22)11-7-8-12(16(18,19)20)13(14(11)17)10-5-3-2-4-6-10/h2-8H,1H2,(H,21,22).
What are the key properties of 2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 310.25 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-phenyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22387545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).