1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane

C14H18F3N — CID 71216739

IUPAC1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
SMILESCC1C=CC(C23CC2CN(CC(F)(F)F)C3)=CC1
InChIInChI=1S/C14H18F3N/c1-10-2-4-11(5-3-10)13-6-12(13)7-18(8-13)9-14(15,16)17/h2,4-5,10,12H,3,6-9H2,1H3
InChIKeyYUWAAOMFLRJJLG-UHFFFAOYSA-N
MW257.30 g/mol
LogP3.39
Rot. Bonds2

About 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane

1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 71216739) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID71216739
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
SMILESCC1C=CC(C23CC2CN(CC(F)(F)F)C3)=CC1
InChIInChI=1S/C14H18F3N/c1-10-2-4-11(5-3-10)13-6-12(13)7-18(8-13)9-14(15,16)17/h2,4-5,10,12H,3,6-9H2,1H3
InChIKeyYUWAAOMFLRJJLG-UHFFFAOYSA-N
XLogP3.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane (CID 71216739) is 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane is CC1C=CC(C23CC2CN(CC(F)(F)F)C3)=CC1.
What is the InChIKey of 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is YUWAAOMFLRJJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N/c1-10-2-4-11(5-3-10)13-6-12(13)7-18(8-13)9-14(15,16)17/h2,4-5,10,12H,3,6-9H2,1H3.
What are the key properties of 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 257.30 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 71216739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).