1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone

C16H14Cl2F3NO2 — CID 53386570

IUPAC1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone
SMILESCOC[C@]12CN(C(=O)C(F)(F)F)C=C[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C16H14Cl2F3NO2/c1-24-9-14-7-15(14,10-2-3-11(17)12(18)6-10)4-5-22(8-14)13(23)16(19,20)21/h2-6H,7-9H2,1H3/t14-,15-/m0/s1
InChIKeyWOJMFAARLYXKLR-GJZGRUSLSA-N
MW380.19 g/mol
LogP4.19
Rot. Bonds3

About 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone

1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone (PubChem CID 53386570) has the molecular formula C16H14Cl2F3NO2 and a molecular weight of 380.19 g/mol. Its IUPAC name is 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone
PubChem CID53386570
Molecular FormulaC16H14Cl2F3NO2
Molecular Weight380.19 g/mol
Exact Mass379.04
IUPAC Name1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone
SMILESCOC[C@]12CN(C(=O)C(F)(F)F)C=C[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C16H14Cl2F3NO2/c1-24-9-14-7-15(14,10-2-3-11(17)12(18)6-10)4-5-22(8-14)13(23)16(19,20)21/h2-6H,7-9H2,1H3/t14-,15-/m0/s1
InChIKeyWOJMFAARLYXKLR-GJZGRUSLSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone (CID 53386570) is 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone is COC[C@]12CN(C(=O)C(F)(F)F)C=C[C@@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is WOJMFAARLYXKLR-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H14Cl2F3NO2/c1-24-9-14-7-15(14,10-2-3-11(17)12(18)6-10)4-5-22(8-14)13(23)16(19,20)21/h2-6H,7-9H2,1H3/t14-,15-/m0/s1.
What are the key properties of 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone?
1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 380.19 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 53386570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).