N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide

C11H12F3N3O3 — CID 79034012

IUPACN-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
SMILESCNC(=O)c1ccc(NCCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12F3N3O3/c1-15-10(18)7-2-3-8(9(6-7)17(19)20)16-5-4-11(12,13)14/h2-3,6,16H,4-5H2,1H3,(H,15,18)
InChIKeyKMVHCIBUDVORLO-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.32
Rot. Bonds5

About N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide

N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide (PubChem CID 79034012) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
PubChem CID79034012
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC NameN-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
SMILESCNC(=O)c1ccc(NCCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12F3N3O3/c1-15-10(18)7-2-3-8(9(6-7)17(19)20)16-5-4-11(12,13)14/h2-3,6,16H,4-5H2,1H3,(H,15,18)
InChIKeyKMVHCIBUDVORLO-UHFFFAOYSA-N
XLogP2.32
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.32
H-Bond Donors ≤ 52
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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Related Compounds

N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
CID 115624698
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide
CID 133347713
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-3-nitro-4-(2-thiophen-2-ylethylamino)benzamide
CID 78969745
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 133375131

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide?
The IUPAC name of N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide (CID 79034012) is N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide?
The canonical SMILES for N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide is CNC(=O)c1ccc(NCCC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide?
The InChIKey is KMVHCIBUDVORLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-15-10(18)7-2-3-8(9(6-7)17(19)20)16-5-4-11(12,13)14/h2-3,6,16H,4-5H2,1H3,(H,15,18).
What are the key properties of N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide?
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide has a molecular weight of 291.23 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide is sourced from PubChem (CID 79034012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).