[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol

C15H18F3NO2 — CID 79123399

IUPAC[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESNCC1(C(O)c2ccc(C(F)(F)F)cc2)CC2CCC1O2
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)10-3-1-9(2-4-10)13(20)14(8-19)7-11-5-6-12(14)21-11/h1-4,11-13,20H,5-8,19H2
InChIKeyXXEPGGBAOSNUQU-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.64
Rot. Bonds3

About [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol

[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 79123399) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID79123399
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol
SMILESNCC1(C(O)c2ccc(C(F)(F)F)cc2)CC2CCC1O2
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)10-3-1-9(2-4-10)13(20)14(8-19)7-11-5-6-12(14)21-11/h1-4,11-13,20H,5-8,19H2
InChIKeyXXEPGGBAOSNUQU-UHFFFAOYSA-N
XLogP2.64
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.64
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]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol (CID 79123399) is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol is NCC1(C(O)c2ccc(C(F)(F)F)cc2)CC2CCC1O2.
What is the InChIKey of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is XXEPGGBAOSNUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)10-3-1-9(2-4-10)13(20)14(8-19)7-11-5-6-12(14)21-11/h1-4,11-13,20H,5-8,19H2.
What are the key properties of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol?
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 301.31 g/mol, XLogP of 2.64, 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]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 79123399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).