(E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid

C9H5ClF2O2 — CID 15312199

IUPAC(E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)c(F)cc1Cl
InChIInChI=1S/C9H5ClF2O2/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4H,(H,13,14)/b2-1+
InChIKeyXJWSFRFJMNRIAZ-OWOJBTEDSA-N
MW218.59 g/mol
LogP2.72
Rot. Bonds2

About (E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid

(E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid (PubChem CID 15312199) has the molecular formula C9H5ClF2O2 and a molecular weight of 218.59 g/mol. Its IUPAC name is (E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid
PubChem CID15312199
Molecular FormulaC9H5ClF2O2
Molecular Weight218.59 g/mol
Exact Mass217.99
IUPAC Name(E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)c(F)cc1Cl
InChIInChI=1S/C9H5ClF2O2/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4H,(H,13,14)/b2-1+
InChIKeyXJWSFRFJMNRIAZ-OWOJBTEDSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid (CID 15312199) is (E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1cc(F)c(F)cc1Cl.
What is the InChIKey of (E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid?
The InChIKey is XJWSFRFJMNRIAZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H5ClF2O2/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4H,(H,13,14)/b2-1+.
What are the key properties of (E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid?
(E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid has a molecular weight of 218.59 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4,5-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 15312199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).