2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C13H16FNO — CID 65422035

IUPAC2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(Cc2cccc(F)c2)CC2CCC1O2
InChIInChI=1S/C13H16FNO/c14-10-3-1-2-9(6-10)7-13(15)8-11-4-5-12(13)16-11/h1-3,6,11-12H,4-5,7-8,15H2
InChIKeyPSQLBFABMUCECF-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.02
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 65422035) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID65422035
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(Cc2cccc(F)c2)CC2CCC1O2
InChIInChI=1S/C13H16FNO/c14-10-3-1-2-9(6-10)7-13(15)8-11-4-5-12(13)16-11/h1-3,6,11-12H,4-5,7-8,15H2
InChIKeyPSQLBFABMUCECF-UHFFFAOYSA-N
XLogP2.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 65422035) is 2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is NC1(Cc2cccc(F)c2)CC2CCC1O2.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is PSQLBFABMUCECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c14-10-3-1-2-9(6-10)7-13(15)8-11-4-5-12(13)16-11/h1-3,6,11-12H,4-5,7-8,15H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 221.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 65422035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).