1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane

C13H17F2N — CID 162552408

IUPAC1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC(F)(F)C1=CC=C(C23CNCC2C3)CC1
InChIInChI=1S/C13H17F2N/c1-12(14,15)9-2-4-10(5-3-9)13-6-11(13)7-16-8-13/h2,4,11,16H,3,5-8H2,1H3
InChIKeyWOBULQTUIVHUDV-UHFFFAOYSA-N
MW225.28 g/mol
LogP2.90
Rot. Bonds2

About 1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane

1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 162552408) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID162552408
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC(F)(F)C1=CC=C(C23CNCC2C3)CC1
InChIInChI=1S/C13H17F2N/c1-12(14,15)9-2-4-10(5-3-9)13-6-11(13)7-16-8-13/h2,4,11,16H,3,5-8H2,1H3
InChIKeyWOBULQTUIVHUDV-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-Methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 71216739
1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane
CID 88999694
3-Ethyl-3-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine
CID 123407439
(1S,5R)-1-[(3Z,5Z)-5-chloro-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane
CID 135292670
(1S,5R)-1-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-azabicyclo[3.1.0]hexane
CID 137539808
3-Ethyl-4-[2-(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)ethyl]pyrrolidine
CID 138507730
4-(3-Fluoro-4-propan-2-ylcyclohexa-1,3-dien-1-yl)piperidine
CID 139409634
(5S)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 152859981
1-[4-Fluoro-5-(trifluoromethyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
CID 163579418
1-[2-Fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
CID 163596020
(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 163987139
3-[2-[6-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]piperidine
CID 166104421

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane (CID 162552408) is 1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane is CC(F)(F)C1=CC=C(C23CNCC2C3)CC1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is WOBULQTUIVHUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c1-12(14,15)9-2-4-10(5-3-9)13-6-11(13)7-16-8-13/h2,4,11,16H,3,5-8H2,1H3.
What are the key properties of 1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 225.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 162552408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).