4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one

C10H7ClF2O — CID 123503283

IUPAC4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(F)ccc(Cl)c1F
InChIInChI=1S/C10H7ClF2O/c1-6(14)2-3-7-9(12)5-4-8(11)10(7)13/h2-5H,1H3
InChIKeyRPZWMMLBQOCFCT-UHFFFAOYSA-N
MW216.61 g/mol
LogP3.22
Rot. Bonds2

About 4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one

4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one (PubChem CID 123503283) has the molecular formula C10H7ClF2O and a molecular weight of 216.61 g/mol. Its IUPAC name is 4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
PubChem CID123503283
Molecular FormulaC10H7ClF2O
Molecular Weight216.61 g/mol
Exact Mass216.02
IUPAC Name4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(F)ccc(Cl)c1F
InChIInChI=1S/C10H7ClF2O/c1-6(14)2-3-7-9(12)5-4-8(11)10(7)13/h2-5H,1H3
InChIKeyRPZWMMLBQOCFCT-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.61
LogP ≤ 53.22
H-Bond Donors ≤ 50
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

3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119
(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one
CID 67086478
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
(E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride
CID 146639805
ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one
CID 142406903
4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one
CID 67020007
(E)-1-(6-acetyl-3-chloro-2-fluorophenyl)-4-methylpent-1-en-3-one
CID 90441381
4-(2,4,6-trifluorophenyl)but-3-en-2-one
CID 172817881
3-(3-chloro-2,6-difluorophenyl)prop-2-en-1-amine
CID 131272725
(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
CID 131586359

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one?
The IUPAC name of 4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one (CID 123503283) is 4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one.
What is the SMILES notation for 4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one?
The canonical SMILES for 4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one is CC(=O)C=Cc1c(F)ccc(Cl)c1F.
What is the InChIKey of 4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one?
The InChIKey is RPZWMMLBQOCFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O/c1-6(14)2-3-7-9(12)5-4-8(11)10(7)13/h2-5H,1H3.
What are the key properties of 4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one?
4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one has a molecular weight of 216.61 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one is sourced from PubChem (CID 123503283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).