1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone

C11H13F2NO — CID 145096632

IUPAC1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone
SMILESCC(=O)C1=C/C(C)C/C=C(C(F)F)/N=C\1
InChIInChI=1S/C11H13F2NO/c1-7-3-4-10(11(12)13)14-6-9(5-7)8(2)15/h4-7,11H,3H2,1-2H3/b9-5+,10-4-,14-6-
InChIKeyBIWGLIDVOIHMFD-WLELMKBISA-N
MW213.23 g/mol
LogP2.76
Rot. Bonds2

About 1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone

1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone (PubChem CID 145096632) has the molecular formula C11H13F2NO and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone
PubChem CID145096632
Molecular FormulaC11H13F2NO
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone
SMILESCC(=O)C1=C/C(C)C/C=C(C(F)F)/N=C\1
InChIInChI=1S/C11H13F2NO/c1-7-3-4-10(11(12)13)14-6-9(5-7)8(2)15/h4-7,11H,3H2,1-2H3/b9-5+,10-4-,14-6-
InChIKeyBIWGLIDVOIHMFD-WLELMKBISA-N
XLogP2.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one
CID 129043907
(E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one
CID 143151085
(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
CID 143691532
1-[2-(Difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone
CID 162575828
(E)-3-(prop-1-en-2-yliminomethyl)pent-3-en-2-one
CID 144908580
(E)-3-(1-cyclopropylethenyliminomethyl)-5-methylhept-3-en-2-one
CID 156282450

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone?
The IUPAC name of 1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone (CID 145096632) is 1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone.
What is the SMILES notation for 1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone?
The canonical SMILES for 1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone is CC(=O)C1=C/C(C)C/C=C(C(F)F)/N=C\1.
What is the InChIKey of 1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone?
The InChIKey is BIWGLIDVOIHMFD-WLELMKBISA-N. The full InChI is InChI=1S/C11H13F2NO/c1-7-3-4-10(11(12)13)14-6-9(5-7)8(2)15/h4-7,11H,3H2,1-2H3/b9-5+,10-4-,14-6-.
What are the key properties of 1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone?
1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone has a molecular weight of 213.23 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone is sourced from PubChem (CID 145096632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).