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

C9H4ClF3O — CID 146639805

IUPAC(E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1c(F)ccc(F)c1F
InChIInChI=1S/C9H4ClF3O/c10-8(14)4-1-5-6(11)2-3-7(12)9(5)13/h1-4H/b4-1+
InChIKeyYSZXJSHRWGAWDR-DAFODLJHSA-N
MW220.58 g/mol
LogP2.88
Rot. Bonds2

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

(E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride (PubChem CID 146639805) has the molecular formula C9H4ClF3O and a molecular weight of 220.58 g/mol. Its IUPAC name is (E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride
PubChem CID146639805
Molecular FormulaC9H4ClF3O
Molecular Weight220.58 g/mol
Exact Mass219.99
IUPAC Name(E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1c(F)ccc(F)c1F
InChIInChI=1S/C9H4ClF3O/c10-8(14)4-1-5-6(11)2-3-7(12)9(5)13/h1-4H/b4-1+
InChIKeyYSZXJSHRWGAWDR-DAFODLJHSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.58
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride
CID 11424232
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
CID 123503283
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
CID 83402628
(E)-3-(2,4,5-trifluorophenyl)prop-2-enoyl chloride
CID 124928298
(E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate
CID 7009355
(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 57478964
2-(3-bromoprop-1-enyl)-1,3,4-trifluorobenzene
CID 169475296
(E)-3-(3,5-difluorophenyl)prop-2-enoyl chloride
CID 11390069
(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
CID 131586359

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride (CID 146639805) is (E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride is O=C(Cl)/C=C/c1c(F)ccc(F)c1F.
What is the InChIKey of (E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride?
The InChIKey is YSZXJSHRWGAWDR-DAFODLJHSA-N. The full InChI is InChI=1S/C9H4ClF3O/c10-8(14)4-1-5-6(11)2-3-7(12)9(5)13/h1-4H/b4-1+.
What are the key properties of (E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride?
(E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride has a molecular weight of 220.58 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride is sourced from PubChem (CID 146639805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).