[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol

C14H17F2NO2 — CID 79137859

IUPAC[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol
SMILESNCC1(C(O)c2ccc(F)c(F)c2)CC2CCC1O2
InChIInChI=1S/C14H17F2NO2/c15-10-3-1-8(5-11(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
InChIKeyXXKPKLPCJQUGCC-UHFFFAOYSA-N
MW269.29 g/mol
LogP1.89
Rot. Bonds3

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

[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol (PubChem CID 79137859) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol.

Molecular Properties

Compound Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol
PubChem CID79137859
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol
SMILESNCC1(C(O)c2ccc(F)c(F)c2)CC2CCC1O2
InChIInChI=1S/C14H17F2NO2/c15-10-3-1-8(5-11(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
InChIKeyXXKPKLPCJQUGCC-UHFFFAOYSA-N
XLogP1.89
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(4-fluoro-3-methylphenyl)methanol
CID 79137609
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-difluorophenyl)methanol
CID 106534512
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol
CID 79138572
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-bromo-2-fluorophenyl)methanol
CID 79138626
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-chloro-2-fluorophenyl)methanol
CID 114489214
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(1-propylpyrazol-4-yl)methanol
CID 103573535
[1-(aminomethyl)cyclobutyl]-(3,4-difluorophenyl)methanol
CID 79137860
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(2-chloro-6-methoxyphenyl)methanol
CID 104819070
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(5-chloro-1-methylimidazol-2-yl)methanol
CID 114239544
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(4-methylcyclohexyl)methanol
CID 79124646
methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate
CID 79124240
2-[(4-chloro-2-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 114861670

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol?
The IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol (CID 79137859) is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol.
What is the SMILES notation for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol?
The canonical SMILES for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol is NCC1(C(O)c2ccc(F)c(F)c2)CC2CCC1O2.
What is the InChIKey of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol?
The InChIKey is XXKPKLPCJQUGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-10-3-1-8(5-11(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]-(3,4-difluorophenyl)methanol?
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4-difluorophenyl)methanol has a molecular weight of 269.29 g/mol, XLogP of 1.89, 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]-(3,4-difluorophenyl)methanol is sourced from PubChem (CID 79137859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).