N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide

C13H13FN2O3 — CID 166082844

IUPACN-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide
SMILESCCNC(=O)c1cc2ccc(NCF)cc2oc1=O
InChIInChI=1S/C13H13FN2O3/c1-2-15-12(17)10-5-8-3-4-9(16-7-14)6-11(8)19-13(10)18/h3-6,16H,2,7H2,1H3,(H,15,17)
InChIKeyVDCXPLJGTGDYQH-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.88
Rot. Bonds4

About N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide

N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide (PubChem CID 166082844) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide
PubChem CID166082844
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC NameN-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide
SMILESCCNC(=O)c1cc2ccc(NCF)cc2oc1=O
InChIInChI=1S/C13H13FN2O3/c1-2-15-12(17)10-5-8-3-4-9(16-7-14)6-11(8)19-13(10)18/h3-6,16H,2,7H2,1H3,(H,15,17)
InChIKeyVDCXPLJGTGDYQH-UHFFFAOYSA-N
XLogP1.88
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

7-(fluoromethylamino)-N-methyl-2-oxochromene-3-carboxamide
CID 163723697
N-ethyl-6-fluoro-2-oxochromene-3-carboxamide
CID 110486838
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19187547
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19186467
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
7-(ethylamino)-2-oxochromene-3-carbaldehyde
CID 89125523
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
CID 19187082
6-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 100794324
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide?
The IUPAC name of N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide (CID 166082844) is N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide is CCNC(=O)c1cc2ccc(NCF)cc2oc1=O.
What is the InChIKey of N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide?
The InChIKey is VDCXPLJGTGDYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-2-15-12(17)10-5-8-3-4-9(16-7-14)6-11(8)19-13(10)18/h3-6,16H,2,7H2,1H3,(H,15,17).
What are the key properties of N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide?
N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide has a molecular weight of 264.26 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-(fluoromethylamino)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 166082844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).