methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate

C13H13FO2 — CID 171654772

IUPACmethyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1(c2ccccc2F)CC1
InChIInChI=1S/C13H13FO2/c1-16-12(15)6-7-13(8-9-13)10-4-2-3-5-11(10)14/h2-7H,8-9H2,1H3/b7-6+
InChIKeyMXLDZTZRJAHDBI-VOTSOKGWSA-N
MW220.24 g/mol
LogP2.59
Rot. Bonds3

About methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate

methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate (PubChem CID 171654772) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate
PubChem CID171654772
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Namemethyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1(c2ccccc2F)CC1
InChIInChI=1S/C13H13FO2/c1-16-12(15)6-7-13(8-9-13)10-4-2-3-5-11(10)14/h2-7H,8-9H2,1H3/b7-6+
InChIKeyMXLDZTZRJAHDBI-VOTSOKGWSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.59
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-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate (CID 171654772) is methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate is COC(=O)/C=C/C1(c2ccccc2F)CC1.
What is the InChIKey of methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate?
The InChIKey is MXLDZTZRJAHDBI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13FO2/c1-16-12(15)6-7-13(8-9-13)10-4-2-3-5-11(10)14/h2-7H,8-9H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate?
methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate has a molecular weight of 220.24 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(2-fluorophenyl)cyclopropyl]prop-2-enoate is sourced from PubChem (CID 171654772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).