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

C16H10F4O2 — CID 75177372

IUPAC3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(F)(F)F)c1-c1ccccc1F
InChIInChI=1S/C16H10F4O2/c17-13-7-2-1-5-11(13)15-10(8-9-14(21)22)4-3-6-12(15)16(18,19)20/h1-9H,(H,21,22)
InChIKeyCWMUZOVOFPLJFH-UHFFFAOYSA-N
MW310.25 g/mol
LogP4.61
Rot. Bonds3

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

3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 75177372) has the molecular formula C16H10F4O2 and a molecular weight of 310.25 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID75177372
Molecular FormulaC16H10F4O2
Molecular Weight310.25 g/mol
Exact Mass310.06
IUPAC Name3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(F)(F)F)c1-c1ccccc1F
InChIInChI=1S/C16H10F4O2/c17-13-7-2-1-5-11(13)15-10(8-9-14(21)22)4-3-6-12(15)16(18,19)20/h1-9H,(H,21,22)
InChIKeyCWMUZOVOFPLJFH-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 3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 75177372) is 3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C(F)(F)F)c1-c1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is CWMUZOVOFPLJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4O2/c17-13-7-2-1-5-11(13)15-10(8-9-14(21)22)4-3-6-12(15)16(18,19)20/h1-9H,(H,21,22).
What are the key properties of 3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[2-(2-fluorophenyl)-3-(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 3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 75177372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).