3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane

C13H14F3NO — CID 155353464

IUPAC3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)Oc1ccc(CN2CC3CC3C2)cc1
InChIInChI=1S/C13H14F3NO/c14-13(15,16)18-12-3-1-9(2-4-12)6-17-7-10-5-11(10)8-17/h1-4,10-11H,5-8H2
InChIKeyQRJBBVBBWJHBJE-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.04
Rot. Bonds3

About 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane

3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 155353464) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID155353464
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)Oc1ccc(CN2CC3CC3C2)cc1
InChIInChI=1S/C13H14F3NO/c14-13(15,16)18-12-3-1-9(2-4-12)6-17-7-10-5-11(10)8-17/h1-4,10-11H,5-8H2
InChIKeyQRJBBVBBWJHBJE-UHFFFAOYSA-N
XLogP3.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172670141
3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 91139311
3-(1,3-dioxolan-2-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 56506045
3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866
(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
CID 26458695
(3aR,4R,7aS)-4-ethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135096750
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 114682246
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927636
4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline
CID 83817821
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane (CID 155353464) is 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane is FC(F)(F)Oc1ccc(CN2CC3CC3C2)cc1.
What is the InChIKey of 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is QRJBBVBBWJHBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-13(15,16)18-12-3-1-9(2-4-12)6-17-7-10-5-11(10)8-17/h1-4,10-11H,5-8H2.
What are the key properties of 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane?
3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 257.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 155353464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).