2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C14H16F3NO2 — CID 88579539

IUPAC2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCOC1C=CC(C23CC2CN(C(=O)C(F)(F)F)C3)=CC1
InChIInChI=1S/C14H16F3NO2/c1-20-11-4-2-9(3-5-11)13-6-10(13)7-18(8-13)12(19)14(15,16)17/h2-4,10-11H,5-8H2,1H3
InChIKeySTXWJMYYMFXFQC-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.30
Rot. Bonds2

About 2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 88579539) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID88579539
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCOC1C=CC(C23CC2CN(C(=O)C(F)(F)F)C3)=CC1
InChIInChI=1S/C14H16F3NO2/c1-20-11-4-2-9(3-5-11)13-6-10(13)7-18(8-13)12(19)14(15,16)17/h2-4,10-11H,5-8H2,1H3
InChIKeySTXWJMYYMFXFQC-UHFFFAOYSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 88579539) is 2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is COC1C=CC(C23CC2CN(C(=O)C(F)(F)F)C3)=CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is STXWJMYYMFXFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-20-11-4-2-9(3-5-11)13-6-10(13)7-18(8-13)12(19)14(15,16)17/h2-4,10-11H,5-8H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 287.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 88579539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).