2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C14H13F2NO — CID 105410578

IUPAC2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2cc(F)cc(F)c2)CC2CCC1O2
InChIInChI=1S/C14H13F2NO/c15-10-3-9(4-11(16)5-10)6-14(8-17)7-12-1-2-13(14)18-12/h3-5,12-13H,1-2,6-7H2
InChIKeyFFANCIVDFKTVSP-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.97
Rot. Bonds2

About 2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 105410578) has the molecular formula C14H13F2NO and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID105410578
Molecular FormulaC14H13F2NO
Molecular Weight249.26 g/mol
Exact Mass249.10
IUPAC Name2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2cc(F)cc(F)c2)CC2CCC1O2
InChIInChI=1S/C14H13F2NO/c15-10-3-9(4-11(16)5-10)6-14(8-17)7-12-1-2-13(14)18-12/h3-5,12-13H,1-2,6-7H2
InChIKeyFFANCIVDFKTVSP-UHFFFAOYSA-N
XLogP2.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 105410578) is 2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(Cc2cc(F)cc(F)c2)CC2CCC1O2.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is FFANCIVDFKTVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO/c15-10-3-9(4-11(16)5-10)6-14(8-17)7-12-1-2-13(14)18-12/h3-5,12-13H,1-2,6-7H2.
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 249.26 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 105410578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).