(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride

C9H5ClF2O — CID 11424232

IUPAC(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1c(F)cccc1F
InChIInChI=1S/C9H5ClF2O/c10-9(13)5-4-6-7(11)2-1-3-8(6)12/h1-5H/b5-4+
InChIKeyVFNAKBIRARWDFR-SNAWJCMRSA-N
MW202.59 g/mol
LogP2.74
Rot. Bonds2

About (E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride

(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride (PubChem CID 11424232) has the molecular formula C9H5ClF2O and a molecular weight of 202.59 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride
PubChem CID11424232
Molecular FormulaC9H5ClF2O
Molecular Weight202.59 g/mol
Exact Mass202.00
IUPAC Name(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1c(F)cccc1F
InChIInChI=1S/C9H5ClF2O/c10-9(13)5-4-6-7(11)2-1-3-8(6)12/h1-5H/b5-4+
InChIKeyVFNAKBIRARWDFR-SNAWJCMRSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.59
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride
CID 146639805
(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
3-(2-chloro-6-fluorophenyl)-N-cyclopropylprop-2-enamide
CID 3685780
ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one
CID 142406903
(E)-3-(2-chloro-6-fluorophenyl)-N-cyclohexylprop-2-enamide
CID 896747
(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 121234286
(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 7967102
(E)-3-(2,4,5-trifluorophenyl)prop-2-enoyl chloride
CID 124928298
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
CID 17469018

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride (CID 11424232) is (E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride is O=C(Cl)/C=C/c1c(F)cccc1F.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride?
The InChIKey is VFNAKBIRARWDFR-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H5ClF2O/c10-9(13)5-4-6-7(11)2-1-3-8(6)12/h1-5H/b5-4+.
What are the key properties of (E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride?
(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride has a molecular weight of 202.59 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride is sourced from PubChem (CID 11424232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).