(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane

C12H14F3N — CID 163987139

IUPAC(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)C1=CC[C@H]([C@@]23CNC[C@@H]2C3)C=C1
InChIInChI=1S/C12H14F3N/c13-12(14,15)9-3-1-8(2-4-9)11-5-10(11)6-16-7-11/h1,3-4,8,10,16H,2,5-7H2/t8-,10+,11-/m1/s1
InChIKeyTXIKJDVISXCKKC-DVVUODLYSA-N
MW229.24 g/mol
LogP2.66
Rot. Bonds1

About (1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane

(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 163987139) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is (1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID163987139
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)C1=CC[C@H]([C@@]23CNC[C@@H]2C3)C=C1
InChIInChI=1S/C12H14F3N/c13-12(14,15)9-3-1-8(2-4-9)11-5-10(11)6-16-7-11/h1,3-4,8,10,16H,2,5-7H2/t8-,10+,11-/m1/s1
InChIKeyTXIKJDVISXCKKC-DVVUODLYSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane (CID 163987139) is (1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane is FC(F)(F)C1=CC[C@H]([C@@]23CNC[C@@H]2C3)C=C1.
What is the InChIKey of (1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is TXIKJDVISXCKKC-DVVUODLYSA-N. The full InChI is InChI=1S/C12H14F3N/c13-12(14,15)9-3-1-8(2-4-9)11-5-10(11)6-16-7-11/h1,3-4,8,10,16H,2,5-7H2/t8-,10+,11-/m1/s1.
What are the key properties of (1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 229.24 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 163987139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).