[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol

C14H16F3NO2 — CID 79137702

IUPAC[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol
SMILESNCC1(C(O)c2cc(F)c(F)c(F)c2)CC2CCC1O2
InChIInChI=1S/C14H16F3NO2/c15-9-3-7(4-10(16)12(9)17)13(19)14(6-18)5-8-1-2-11(14)20-8/h3-4,8,11,13,19H,1-2,5-6,18H2
InChIKeyNLKWHOGRIOLHRV-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.03
Rot. Bonds3

About [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol

[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol (PubChem CID 79137702) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol.

Molecular Properties

Compound Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol
PubChem CID79137702
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol
SMILESNCC1(C(O)c2cc(F)c(F)c(F)c2)CC2CCC1O2
InChIInChI=1S/C14H16F3NO2/c15-9-3-7(4-10(16)12(9)17)13(19)14(6-18)5-8-1-2-11(14)20-8/h3-4,8,11,13,19H,1-2,5-6,18H2
InChIKeyNLKWHOGRIOLHRV-UHFFFAOYSA-N
XLogP2.03
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol?
The IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol (CID 79137702) is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol.
What is the SMILES notation for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol?
The canonical SMILES for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol is NCC1(C(O)c2cc(F)c(F)c(F)c2)CC2CCC1O2.
What is the InChIKey of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol?
The InChIKey is NLKWHOGRIOLHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-9-3-7(4-10(16)12(9)17)13(19)14(6-18)5-8-1-2-11(14)20-8/h3-4,8,11,13,19H,1-2,5-6,18H2.
What are the key properties of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol?
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol has a molecular weight of 287.28 g/mol, XLogP of 2.03, 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]-(3,4,5-trifluorophenyl)methanol is sourced from PubChem (CID 79137702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).