2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide

C13H12F2N2O4 — CID 19037041

IUPAC2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide
SMILESCNC(=O)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H12F2N2O4/c1-16-12(18)10-5-13(6-14,7-15)21-11-3-2-8(17(19)20)4-9(10)11/h2-5H,6-7H2,1H3,(H,16,18)
InChIKeyRVIQVZZLBZXTPU-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.79
Rot. Bonds4

About 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide

2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide (PubChem CID 19037041) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide.

Molecular Properties

Compound Name2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide
PubChem CID19037041
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide
SMILESCNC(=O)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H12F2N2O4/c1-16-12(18)10-5-13(6-14,7-15)21-11-3-2-8(17(19)20)4-9(10)11/h2-5H,6-7H2,1H3,(H,16,18)
InChIKeyRVIQVZZLBZXTPU-UHFFFAOYSA-N
XLogP1.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide?
The IUPAC name of 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide (CID 19037041) is 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide.
What is the SMILES notation for 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide?
The canonical SMILES for 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide is CNC(=O)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide?
The InChIKey is RVIQVZZLBZXTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c1-16-12(18)10-5-13(6-14,7-15)21-11-3-2-8(17(19)20)4-9(10)11/h2-5H,6-7H2,1H3,(H,16,18).
What are the key properties of 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide?
2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide has a molecular weight of 298.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carboxamide is sourced from PubChem (CID 19037041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).