methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate

C10H8F2O2 — CID 20668596

IUPACmethyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C10H8F2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6H,1H3/b5-3+
InChIKeyMZOUEZAMZJVMKH-HWKANZROSA-N
MW198.17 g/mol
LogP2.15
Rot. Bonds2

About methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate

methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate (PubChem CID 20668596) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
PubChem CID20668596
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Namemethyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C10H8F2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6H,1H3/b5-3+
InChIKeyMZOUEZAMZJVMKH-HWKANZROSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.15
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 (E)-3-(3,4-difluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate (CID 20668596) is methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(F)c(F)c1.
What is the InChIKey of methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
The InChIKey is MZOUEZAMZJVMKH-HWKANZROSA-N. The full InChI is InChI=1S/C10H8F2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6H,1H3/b5-3+.
What are the key properties of methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate has a molecular weight of 198.17 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 20668596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).