(3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H14F2O2 — CID 146517013

IUPAC(3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1cc(F)cc(F)c1)C1CC2C=CC1C2
InChIInChI=1S/C15H14F2O2/c16-12-4-10(5-13(17)7-12)8-19-15(18)14-6-9-1-2-11(14)3-9/h1-2,4-5,7,9,11,14H,3,6,8H2
InChIKeyCRHAIEJGFDMBCX-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.22
Rot. Bonds3

About (3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

(3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 146517013) has the molecular formula C15H14F2O2 and a molecular weight of 264.27 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID146517013
Molecular FormulaC15H14F2O2
Molecular Weight264.27 g/mol
Exact Mass264.10
IUPAC Name(3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1cc(F)cc(F)c1)C1CC2C=CC1C2
InChIInChI=1S/C15H14F2O2/c16-12-4-10(5-13(17)7-12)8-19-15(18)14-6-9-1-2-11(14)3-9/h1-2,4-5,7,9,11,14H,3,6,8H2
InChIKeyCRHAIEJGFDMBCX-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 146517013) is (3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCc1cc(F)cc(F)c1)C1CC2C=CC1C2.
What is the InChIKey of (3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CRHAIEJGFDMBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O2/c16-12-4-10(5-13(17)7-12)8-19-15(18)14-6-9-1-2-11(14)3-9/h1-2,4-5,7,9,11,14H,3,6,8H2.
What are the key properties of (3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 264.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 146517013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).