methyl 3-chloro-2-fluoroprop-2-enoate

C4H4ClFO2 — CID 71377528

IUPACmethyl 3-chloro-2-fluoroprop-2-enoate
SMILESCOC(=O)C(F)=CCl
InChIInChI=1S/C4H4ClFO2/c1-8-4(7)3(6)2-5/h2H,1H3
InChIKeyICVCSAUHTPHDPB-UHFFFAOYSA-N
MW138.53 g/mol
LogP1.21
Rot. Bonds1

About methyl 3-chloro-2-fluoroprop-2-enoate

methyl 3-chloro-2-fluoroprop-2-enoate (PubChem CID 71377528) has the molecular formula C4H4ClFO2 and a molecular weight of 138.53 g/mol. Its IUPAC name is methyl 3-chloro-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-fluoroprop-2-enoate
PubChem CID71377528
Molecular FormulaC4H4ClFO2
Molecular Weight138.53 g/mol
Exact Mass137.99
IUPAC Namemethyl 3-chloro-2-fluoroprop-2-enoate
SMILESCOC(=O)C(F)=CCl
InChIInChI=1S/C4H4ClFO2/c1-8-4(7)3(6)2-5/h2H,1H3
InChIKeyICVCSAUHTPHDPB-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.53
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl 3-cyclopropyl-2-fluoroprop-2-enoate
CID 67848628
dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate
CID 10419960
dimethyl oxalate
CID 11120
(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid
CID 20715376
methyl (Z)-3-chloro-2-isocyanoprop-2-enoate
CID 11550034
dimethyl 2-(difluoromethylidene)propanedioate
CID 23264341
phenyl (Z)-3-chloro-2-fluoroprop-2-enoate
CID 102446319
dimethyl oxalate;hydrochloride
CID 172754902
methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate
CID 158088917
methyl (Z)-2-bromobut-2-enoate
CID 6372571

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-fluoroprop-2-enoate?
The IUPAC name of methyl 3-chloro-2-fluoroprop-2-enoate (CID 71377528) is methyl 3-chloro-2-fluoroprop-2-enoate.
What is the SMILES notation for methyl 3-chloro-2-fluoroprop-2-enoate?
The canonical SMILES for methyl 3-chloro-2-fluoroprop-2-enoate is COC(=O)C(F)=CCl.
What is the InChIKey of methyl 3-chloro-2-fluoroprop-2-enoate?
The InChIKey is ICVCSAUHTPHDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClFO2/c1-8-4(7)3(6)2-5/h2H,1H3.
What are the key properties of methyl 3-chloro-2-fluoroprop-2-enoate?
methyl 3-chloro-2-fluoroprop-2-enoate has a molecular weight of 138.53 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-fluoroprop-2-enoate is sourced from PubChem (CID 71377528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).