(1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

C12H12F3N — CID 98043441

IUPAC(1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)c1cccc([C@@]23CNC[C@H]2C3)c1
InChIInChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-8(4-9)11-5-10(11)6-16-7-11/h1-4,10,16H,5-7H2/t10-,11-/m1/s1
InChIKeyQNUMSACSERBQDH-GHMZBOCLSA-N
MW227.23 g/mol
LogP2.57
Rot. Bonds1

About (1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

(1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 98043441) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is (1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
PubChem CID98043441
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name(1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)c1cccc([C@@]23CNC[C@H]2C3)c1
InChIInChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-8(4-9)11-5-10(11)6-16-7-11/h1-4,10,16H,5-7H2/t10-,11-/m1/s1
InChIKeyQNUMSACSERBQDH-GHMZBOCLSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;(1R,5S)-1-phenyl-3-azabicyclo[3.1.0]hexane
CID 90850243
(3R)-3-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 124566972
4-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 114486929
(1R)-1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane
CID 143307302
cis-(1S,2R)-2-methyl-2-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 94419814
3,3-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 121207524
4-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 63156452
(3S,4R)-3-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 165476719
1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene
CID 105464720
4-methyl-4-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 64666853
2-[(1R,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboximidate
CID 143892098
(1S,3R,6R)-7,7-dichloro-N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]bicyclo[4.2.0]octan-3-amine
CID 139448885

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 98043441) is (1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is FC(F)(F)c1cccc([C@@]23CNC[C@H]2C3)c1.
What is the InChIKey of (1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is QNUMSACSERBQDH-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-8(4-9)11-5-10(11)6-16-7-11/h1-4,10,16H,5-7H2/t10-,11-/m1/s1.
What are the key properties of (1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
(1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 227.23 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 98043441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).