[2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine

C14H17BrFNO — CID 65393650

IUPAC[2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
SMILESNCC1(Cc2ccc(F)c(Br)c2)CC2CCC1O2
InChIInChI=1S/C14H17BrFNO/c15-11-5-9(1-3-12(11)16)6-14(8-17)7-10-2-4-13(14)18-10/h1,3,5,10,13H,2,4,6-8,17H2
InChIKeyCBUWZBDBBWGTRN-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.03
Rot. Bonds3

About [2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine

[2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine (PubChem CID 65393650) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is [2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine.

Molecular Properties

Compound Name[2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
PubChem CID65393650
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name[2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
SMILESNCC1(Cc2ccc(F)c(Br)c2)CC2CCC1O2
InChIInChI=1S/C14H17BrFNO/c15-11-5-9(1-3-12(11)16)6-14(8-17)7-10-2-4-13(14)18-10/h1,3,5,10,13H,2,4,6-8,17H2
InChIKeyCBUWZBDBBWGTRN-UHFFFAOYSA-N
XLogP3.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The IUPAC name of [2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine (CID 65393650) is [2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine.
What is the SMILES notation for [2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The canonical SMILES for [2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine is NCC1(Cc2ccc(F)c(Br)c2)CC2CCC1O2.
What is the InChIKey of [2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The InChIKey is CBUWZBDBBWGTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c15-11-5-9(1-3-12(11)16)6-14(8-17)7-10-2-4-13(14)18-10/h1,3,5,10,13H,2,4,6-8,17H2.
What are the key properties of [2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
[2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine has a molecular weight of 314.20 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine is sourced from PubChem (CID 65393650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).