[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol

C14H17BrFNO2 — CID 79138541

IUPAC[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol
SMILESNCC1(C(O)c2ccc(F)c(Br)c2)CC2CCC1O2
InChIInChI=1S/C14H17BrFNO2/c15-10-5-8(1-3-11(10)16)13(18)14(7-17)6-9-2-4-12(14)19-9/h1,3,5,9,12-13,18H,2,4,6-7,17H2
InChIKeyLIZNFQUBHSBTRO-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.52
Rot. Bonds3

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

[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol (PubChem CID 79138541) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol.

Molecular Properties

Compound Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol
PubChem CID79138541
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol
SMILESNCC1(C(O)c2ccc(F)c(Br)c2)CC2CCC1O2
InChIInChI=1S/C14H17BrFNO2/c15-10-5-8(1-3-11(10)16)13(18)14(7-17)6-9-2-4-12(14)19-9/h1,3,5,9,12-13,18H,2,4,6-7,17H2
InChIKeyLIZNFQUBHSBTRO-UHFFFAOYSA-N
XLogP2.52
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol?
The IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol (CID 79138541) is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol.
What is the SMILES notation for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol?
The canonical SMILES for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol is NCC1(C(O)c2ccc(F)c(Br)c2)CC2CCC1O2.
What is the InChIKey of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol?
The InChIKey is LIZNFQUBHSBTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-10-5-8(1-3-11(10)16)13(18)14(7-17)6-9-2-4-12(14)19-9/h1,3,5,9,12-13,18H,2,4,6-7,17H2.
What are the key properties of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol?
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol has a molecular weight of 330.20 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-bromo-4-fluorophenyl)methanol is sourced from PubChem (CID 79138541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).