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

C16H10ClF3O2 — CID 134621434

IUPAC(E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H10ClF3O2/c17-14-9-10(6-8-15(21)22)5-7-12(14)11-3-1-2-4-13(11)16(18,19)20/h1-9H,(H,21,22)/b8-6+
InChIKeyKPNGQPDAECFWAQ-SOFGYWHQSA-N
MW326.70 g/mol
LogP5.12
Rot. Bonds3

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

(E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 134621434) has the molecular formula C16H10ClF3O2 and a molecular weight of 326.70 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
PubChem CID134621434
Molecular FormulaC16H10ClF3O2
Molecular Weight326.70 g/mol
Exact Mass326.03
IUPAC Name(E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H10ClF3O2/c17-14-9-10(6-8-15(21)22)5-7-12(14)11-3-1-2-4-13(11)16(18,19)20/h1-9H,(H,21,22)/b8-6+
InChIKeyKPNGQPDAECFWAQ-SOFGYWHQSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.70
LogP ≤ 55.12
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-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (CID 134621434) is (E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccccc2C(F)(F)F)c(Cl)c1.
What is the InChIKey of (E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is KPNGQPDAECFWAQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H10ClF3O2/c17-14-9-10(6-8-15(21)22)5-7-12(14)11-3-1-2-4-13(11)16(18,19)20/h1-9H,(H,21,22)/b8-6+.
What are the key properties of (E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 326.70 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134621434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).