1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone

C11H12F3NO — CID 162575830

IUPAC1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone
SMILESCC(=O)C1=C/N=C(/C(F)(F)F)CCC(C)=C1
InChIInChI=1S/C11H12F3NO/c1-7-3-4-10(11(12,13)14)15-6-9(5-7)8(2)16/h5-6H,3-4H2,1-2H3/b7-5?,9-6?,15-10+
InChIKeyKFRGHVMAJKXGMY-XCUBACODSA-N
MW231.22 g/mol
LogP3.20
Rot. Bonds1

About 1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone

1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone (PubChem CID 162575830) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone
PubChem CID162575830
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone
SMILESCC(=O)C1=C/N=C(/C(F)(F)F)CCC(C)=C1
InChIInChI=1S/C11H12F3NO/c1-7-3-4-10(11(12,13)14)15-6-9(5-7)8(2)16/h5-6H,3-4H2,1-2H3/b7-5?,9-6?,15-10+
InChIKeyKFRGHVMAJKXGMY-XCUBACODSA-N
XLogP3.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone?
The IUPAC name of 1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone (CID 162575830) is 1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone?
The canonical SMILES for 1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone is CC(=O)C1=C/N=C(/C(F)(F)F)CCC(C)=C1.
What is the InChIKey of 1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone?
The InChIKey is KFRGHVMAJKXGMY-XCUBACODSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-7-3-4-10(11(12,13)14)15-6-9(5-7)8(2)16/h5-6H,3-4H2,1-2H3/b7-5?,9-6?,15-10+.
What are the key properties of 1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone?
1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone has a molecular weight of 231.22 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanone is sourced from PubChem (CID 162575830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).