N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

C16H11ClF7NO2 — CID 91694659

IUPACN-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C1C=CCCC1(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C16H11ClF7NO2/c17-10-6-2-1-5-9(10)13(8-4-3-7-11(13)26)25-12(27)14(18,19)15(20,21)16(22,23)24/h1-3,5-7H,4,8H2,(H,25,27)
InChIKeyQOAZHQRCHDKQKN-UHFFFAOYSA-N
MW417.71 g/mol
LogP4.40
Rot. Bonds4

About N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 91694659) has the molecular formula C16H11ClF7NO2 and a molecular weight of 417.71 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID91694659
Molecular FormulaC16H11ClF7NO2
Molecular Weight417.71 g/mol
Exact Mass417.04
IUPAC NameN-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C1C=CCCC1(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C16H11ClF7NO2/c17-10-6-2-1-5-9(10)13(8-4-3-7-11(13)26)25-12(27)14(18,19)15(20,21)16(22,23)24/h1-3,5-7H,4,8H2,(H,25,27)
InChIKeyQOAZHQRCHDKQKN-UHFFFAOYSA-N
XLogP4.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Dehydronorketamine
CID 162835
6-(2-Chlorophenyl)-6-(methylamino)-2-cyclohexen-1-one
CID 20096599
N-[1-(4-chlorophenyl)-2,3-dimethyl-1-oxobutan-2-yl]benzamide
CID 70695208
Dehydronorketamine, (R)-
CID 93981507
N-[1-(4-chlorobenzoyl)cyclobutyl]benzamide
CID 70695209
Dehydronorketamine, (S)-
CID 89504261
(6e)-2-(2-Chlorophenyl)-6-[(4-fluorophenyl)methylidene]-2-(methylamino)cyclohexan-1-one
CID 176453108
N-Trifluoroacetyl-dehydronorketamine
CID 91694489
N-Pentafluorobenzoyl-dehydronorketamine
CID 91742053
Pentafluoropropionyl-norketamine
CID 91743033
N-Trifluoroacetyl-N-t-butyldimethylsilyl-norketamine
CID 91744234
Pentafluoropropionyl-norketamine, TBDMS derivative
CID 91745160

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 91694659) is N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is O=C1C=CCCC1(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is QOAZHQRCHDKQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF7NO2/c17-10-6-2-1-5-9(10)13(8-4-3-7-11(13)26)25-12(27)14(18,19)15(20,21)16(22,23)24/h1-3,5-7H,4,8H2,(H,25,27).
What are the key properties of N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 417.71 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-oxocyclohex-3-en-1-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 91694659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).