(E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid

C16H10F4O2 — CID 46313346

IUPAC(E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)ccc1-c1cccc(F)c1
InChIInChI=1S/C16H10F4O2/c17-13-3-1-2-10(9-13)14-6-5-12(16(18,19)20)8-11(14)4-7-15(21)22/h1-9H,(H,21,22)/b7-4+
InChIKeyZUTLRPKIEYAZPQ-QPJJXVBHSA-N
MW310.25 g/mol
LogP4.61
Rot. Bonds3

About (E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 46313346) has the molecular formula C16H10F4O2 and a molecular weight of 310.25 g/mol. Its IUPAC name is (E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID46313346
Molecular FormulaC16H10F4O2
Molecular Weight310.25 g/mol
Exact Mass310.06
IUPAC Name(E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)ccc1-c1cccc(F)c1
InChIInChI=1S/C16H10F4O2/c17-13-3-1-2-10(9-13)14-6-5-12(16(18,19)20)8-11(14)4-7-15(21)22/h1-9H,(H,21,22)/b7-4+
InChIKeyZUTLRPKIEYAZPQ-QPJJXVBHSA-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 (E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 46313346) is (E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(F)(F)F)ccc1-c1cccc(F)c1.
What is the InChIKey of (E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is ZUTLRPKIEYAZPQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H10F4O2/c17-13-3-1-2-10(9-13)14-6-5-12(16(18,19)20)8-11(14)4-7-15(21)22/h1-9H,(H,21,22)/b7-4+.
What are the key properties of (E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(3-fluorophenyl)-5-(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 (E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 46313346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).