2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C13H15F2NO — CID 82935964

IUPAC2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(Cc2ccc(F)c(F)c2)CC2CCC1O2
InChIInChI=1S/C13H15F2NO/c14-10-3-1-8(5-11(10)15)6-13(16)7-9-2-4-12(13)17-9/h1,3,5,9,12H,2,4,6-7,16H2
InChIKeyWQBRVCFLWRAWCX-UHFFFAOYSA-N
MW239.26 g/mol
LogP2.16
Rot. Bonds2

About 2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 82935964) has the molecular formula C13H15F2NO and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID82935964
Molecular FormulaC13H15F2NO
Molecular Weight239.26 g/mol
Exact Mass239.11
IUPAC Name2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(Cc2ccc(F)c(F)c2)CC2CCC1O2
InChIInChI=1S/C13H15F2NO/c14-10-3-1-8(5-11(10)15)6-13(16)7-9-2-4-12(13)17-9/h1,3,5,9,12H,2,4,6-7,16H2
InChIKeyWQBRVCFLWRAWCX-UHFFFAOYSA-N
XLogP2.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 82935964) is 2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is NC1(Cc2ccc(F)c(F)c2)CC2CCC1O2.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is WQBRVCFLWRAWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c14-10-3-1-8(5-11(10)15)6-13(16)7-9-2-4-12(13)17-9/h1,3,5,9,12H,2,4,6-7,16H2.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 239.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 82935964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).