(2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate

C9H2ClF5O2 — CID 23163869

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H2ClF5O2/c1-2(10)9(16)17-8-6(14)4(12)3(11)5(13)7(8)15/h1H2
InChIKeyANCKEKKCCMMMJX-UHFFFAOYSA-N
MW272.56 g/mol
LogP3.04
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate

(2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate (PubChem CID 23163869) has the molecular formula C9H2ClF5O2 and a molecular weight of 272.56 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate
PubChem CID23163869
Molecular FormulaC9H2ClF5O2
Molecular Weight272.56 g/mol
Exact Mass271.97
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H2ClF5O2/c1-2(10)9(16)17-8-6(14)4(12)3(11)5(13)7(8)15/h1H2
InChIKeyANCKEKKCCMMMJX-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate
CID 59129854
(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate
CID 89308664
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate
CID 135222150
4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)but-2-enoic acid
CID 173353746
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
CID 130209958
bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
CID 91734400
1-hydroxyethyl 2-chloroprop-2-enoate
CID 22155739
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] (2E,3Z)-2-(1,2-difluoroethylidene)-3,4-difluoro-5-hydroperoxyhexa-3,5-dienoate
CID 88579428
(2,3,4,5,6-pentafluorophenyl) 2-methylsulfonylacetate
CID 89156448

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate (CID 23163869) is (2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate is C=C(Cl)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate?
The InChIKey is ANCKEKKCCMMMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2ClF5O2/c1-2(10)9(16)17-8-6(14)4(12)3(11)5(13)7(8)15/h1H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate?
(2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate has a molecular weight of 272.56 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate is sourced from PubChem (CID 23163869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).