3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid

C9H5ClF2O2 — CID 2773558

IUPAC3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(F)ccc(Cl)c1F
InChIInChI=1S/C9H5ClF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)
InChIKeyZNEJUDVVYPYXMB-UHFFFAOYSA-N
MW218.59 g/mol
LogP2.72
Rot. Bonds2

About 3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid

3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid (PubChem CID 2773558) has the molecular formula C9H5ClF2O2 and a molecular weight of 218.59 g/mol. Its IUPAC name is 3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
PubChem CID2773558
Molecular FormulaC9H5ClF2O2
Molecular Weight218.59 g/mol
Exact Mass217.99
IUPAC Name3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(F)ccc(Cl)c1F
InChIInChI=1S/C9H5ClF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)
InChIKeyZNEJUDVVYPYXMB-UHFFFAOYSA-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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Related Compounds

4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
CID 123503283
(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
CID 131586359
(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
CID 83402628
(E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid
CID 167109722
(E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride
CID 146639805
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
3-(3-chloro-2,6-difluorophenyl)prop-2-en-1-amine
CID 131272725
(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131245069
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106
(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid
CID 171032879

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid (CID 2773558) is 3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid is O=C(O)C=Cc1c(F)ccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid?
The InChIKey is ZNEJUDVVYPYXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14).
What are the key properties of 3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid?
3-(3-chloro-2,6-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 3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 2773558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).