4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide

C16H18FN3O2 — CID 166979448

IUPAC4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide
SMILES[H]/N=C1\CCC(NC(=O)c2ccc(F)cc2)C\C1=C\C(=O)NC
InChIInChI=1S/C16H18FN3O2/c1-19-15(21)9-11-8-13(6-7-14(11)18)20-16(22)10-2-4-12(17)5-3-10/h2-5,9,13,18H,6-8H2,1H3,(H,19,21)(H,20,22)/b11-9-,18-14+
InChIKeyHQLUELUZQOOHEB-AMCFXDHWSA-N
MW303.34 g/mol
LogP1.80
Rot. Bonds3

About 4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide

4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide (PubChem CID 166979448) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide
PubChem CID166979448
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide
SMILES[H]/N=C1\CCC(NC(=O)c2ccc(F)cc2)C\C1=C\C(=O)NC
InChIInChI=1S/C16H18FN3O2/c1-19-15(21)9-11-8-13(6-7-14(11)18)20-16(22)10-2-4-12(17)5-3-10/h2-5,9,13,18H,6-8H2,1H3,(H,19,21)(H,20,22)/b11-9-,18-14+
InChIKeyHQLUELUZQOOHEB-AMCFXDHWSA-N
XLogP1.80
TPSA82.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide?
The IUPAC name of 4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide (CID 166979448) is 4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide is [H]/N=C1\CCC(NC(=O)c2ccc(F)cc2)C\C1=C\C(=O)NC.
What is the InChIKey of 4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide?
The InChIKey is HQLUELUZQOOHEB-AMCFXDHWSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-19-15(21)9-11-8-13(6-7-14(11)18)20-16(22)10-2-4-12(17)5-3-10/h2-5,9,13,18H,6-8H2,1H3,(H,19,21)(H,20,22)/b11-9-,18-14+.
What are the key properties of 4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide?
4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide has a molecular weight of 303.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide is sourced from PubChem (CID 166979448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).