methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate

C10H8ClFO2 — CID 66848082

IUPACmethyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(Cl)c1F
InChIInChI=1S/C10H8ClFO2/c1-14-9(13)6-5-7-3-2-4-8(11)10(7)12/h2-6H,1H3
InChIKeyRAGKQBHCXFHPMQ-UHFFFAOYSA-N
MW214.62 g/mol
LogP2.67
Rot. Bonds2

About methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate

methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate (PubChem CID 66848082) has the molecular formula C10H8ClFO2 and a molecular weight of 214.62 g/mol. Its IUPAC name is methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate
PubChem CID66848082
Molecular FormulaC10H8ClFO2
Molecular Weight214.62 g/mol
Exact Mass214.02
IUPAC Namemethyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(Cl)c1F
InChIInChI=1S/C10H8ClFO2/c1-14-9(13)6-5-7-3-2-4-8(11)10(7)12/h2-6H,1H3
InChIKeyRAGKQBHCXFHPMQ-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.62
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate (CID 66848082) is methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate is COC(=O)C=Cc1cccc(Cl)c1F.
What is the InChIKey of methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate?
The InChIKey is RAGKQBHCXFHPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO2/c1-14-9(13)6-5-7-3-2-4-8(11)10(7)12/h2-6H,1H3.
What are the key properties of methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate?
methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate has a molecular weight of 214.62 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 66848082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).