(E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate

C9H4ClF2O2- — CID 7009355

IUPAC(E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate
SMILESO=C([O-])/C=C/c1c(F)ccc(F)c1Cl
InChIInChI=1S/C9H5ClF2O2/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h1-4H,(H,13,14)/p-1/b4-1+
InChIKeyIHWVLAUNJHXFGN-DAFODLJHSA-M
MW217.58 g/mol
LogP1.38
Rot. Bonds2

About (E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate

(E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate (PubChem CID 7009355) has the molecular formula C9H4ClF2O2- and a molecular weight of 217.58 g/mol. Its IUPAC name is (E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate
PubChem CID7009355
Molecular FormulaC9H4ClF2O2-
Molecular Weight217.58 g/mol
Exact Mass216.99
IUPAC Name(E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate
SMILESO=C([O-])/C=C/c1c(F)ccc(F)c1Cl
InChIInChI=1S/C9H5ClF2O2/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h1-4H,(H,13,14)/p-1/b4-1+
InChIKeyIHWVLAUNJHXFGN-DAFODLJHSA-M
XLogP1.38
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.58
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3,6-difluorophenyl)prop-2-enoate?
The IUPAC name of (E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate (CID 7009355) is (E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate is O=C([O-])/C=C/c1c(F)ccc(F)c1Cl.
What is the InChIKey of (E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate?
The InChIKey is IHWVLAUNJHXFGN-DAFODLJHSA-M. The full InChI is InChI=1S/C9H5ClF2O2/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h1-4H,(H,13,14)/p-1/b4-1+.
What are the key properties of (E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate?
(E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate has a molecular weight of 217.58 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-3,6-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 7009355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).