8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol

C14H17F3N2O — CID 63762917

IUPAC8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESNc1ccc(N2C3CCC2CC(O)C3)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)12-5-8(18)1-4-13(12)19-9-2-3-10(19)7-11(20)6-9/h1,4-5,9-11,20H,2-3,6-7,18H2
InChIKeyXDGSQXYVOUKNHY-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.78
Rot. Bonds1

About 8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol

8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 63762917) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID63762917
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESNc1ccc(N2C3CCC2CC(O)C3)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)12-5-8(18)1-4-13(12)19-9-2-3-10(19)7-11(20)6-9/h1,4-5,9-11,20H,2-3,6-7,18H2
InChIKeyXDGSQXYVOUKNHY-UHFFFAOYSA-N
XLogP2.78
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 63762917) is 8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol is Nc1ccc(N2C3CCC2CC(O)C3)c(C(F)(F)F)c1.
What is the InChIKey of 8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is XDGSQXYVOUKNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)12-5-8(18)1-4-13(12)19-9-2-3-10(19)7-11(20)6-9/h1,4-5,9-11,20H,2-3,6-7,18H2.
What are the key properties of 8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 286.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-amino-2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 63762917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).