(1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

C13H14F3N — CID 58088333

IUPAC(1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESC[C@@]12CNC[C@]1(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C13H14F3N/c1-11-6-12(11,8-17-7-11)9-2-4-10(5-3-9)13(14,15)16/h2-5,17H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyYYMGTHCCSSYQLC-NEPJUHHUSA-N
MW241.26 g/mol
LogP2.96
Rot. Bonds1

About (1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

(1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 58088333) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is (1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
PubChem CID58088333
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name(1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESC[C@@]12CNC[C@]1(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C13H14F3N/c1-11-6-12(11,8-17-7-11)9-2-4-10(5-3-9)13(14,15)16/h2-5,17H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyYYMGTHCCSSYQLC-NEPJUHHUSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 143783814
N,N-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 116999995
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
3-methyl-3-[4-(trifluoromethyl)phenyl]oxazetidine
CID 91385555
(3S,5R)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 59131053
2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane
CID 15354982
1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane
CID 56647379
3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-3-ol
CID 103863134
ethane;1-[4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 145295879
(1R,8S)-1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[6.1.0]nonane
CID 125492690
3,3-difluoro-4-methyl-4-phenylpyrrolidine
CID 115020965
1-fluoro-5-phenyl-3-azabicyclo[3.1.0]hexane
CID 44561133

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 58088333) is (1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is C[C@@]12CNC[C@]1(c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of (1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is YYMGTHCCSSYQLC-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14F3N/c1-11-6-12(11,8-17-7-11)9-2-4-10(5-3-9)13(14,15)16/h2-5,17H,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of (1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
(1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 241.26 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-methyl-5-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 58088333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).