(6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate

C16H18F2O2 — CID 58225735

IUPAC(6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate
SMILESO=C(OCC1CC2CC(c3ccccc3)C1C2)C(F)F
InChIInChI=1S/C16H18F2O2/c17-15(18)16(19)20-9-12-6-10-7-13(14(12)8-10)11-4-2-1-3-5-11/h1-5,10,12-15H,6-9H2
InChIKeyJBVFGOXYSDKOAJ-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.62
Rot. Bonds4

About (6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate

(6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate (PubChem CID 58225735) has the molecular formula C16H18F2O2 and a molecular weight of 280.31 g/mol. Its IUPAC name is (6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate.

Molecular Properties

Compound Name(6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate
PubChem CID58225735
Molecular FormulaC16H18F2O2
Molecular Weight280.31 g/mol
Exact Mass280.13
IUPAC Name(6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate
SMILESO=C(OCC1CC2CC(c3ccccc3)C1C2)C(F)F
InChIInChI=1S/C16H18F2O2/c17-15(18)16(19)20-9-12-6-10-7-13(14(12)8-10)11-4-2-1-3-5-11/h1-5,10,12-15H,6-9H2
InChIKeyJBVFGOXYSDKOAJ-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate?
The IUPAC name of (6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate (CID 58225735) is (6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate.
What is the SMILES notation for (6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate?
The canonical SMILES for (6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate is O=C(OCC1CC2CC(c3ccccc3)C1C2)C(F)F.
What is the InChIKey of (6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate?
The InChIKey is JBVFGOXYSDKOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O2/c17-15(18)16(19)20-9-12-6-10-7-13(14(12)8-10)11-4-2-1-3-5-11/h1-5,10,12-15H,6-9H2.
What are the key properties of (6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate?
(6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate has a molecular weight of 280.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate is sourced from PubChem (CID 58225735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).