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

C16H10ClF3O2 — CID 134622238

IUPAC(E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)cc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H10ClF3O2/c17-12-8-10(5-6-15(21)22)7-11(9-12)13-3-1-2-4-14(13)16(18,19)20/h1-9H,(H,21,22)/b6-5+
InChIKeyZCSPWBJATDTGSM-AATRIKPKSA-N
MW326.70 g/mol
LogP5.12
Rot. Bonds3

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

(E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 134622238) has the molecular formula C16H10ClF3O2 and a molecular weight of 326.70 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
PubChem CID134622238
Molecular FormulaC16H10ClF3O2
Molecular Weight326.70 g/mol
Exact Mass326.03
IUPAC Name(E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)cc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H10ClF3O2/c17-12-8-10(5-6-15(21)22)7-11(9-12)13-3-1-2-4-14(13)16(18,19)20/h1-9H,(H,21,22)/b6-5+
InChIKeyZCSPWBJATDTGSM-AATRIKPKSA-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-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (CID 134622238) is (E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Cl)cc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is ZCSPWBJATDTGSM-AATRIKPKSA-N. The full InChI is InChI=1S/C16H10ClF3O2/c17-12-8-10(5-6-15(21)22)7-11(9-12)13-3-1-2-4-14(13)16(18,19)20/h1-9H,(H,21,22)/b6-5+.
What are the key properties of (E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-5-[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-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134622238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).