N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide

C11H11ClF2N2O3 — CID 113426443

IUPACN-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
SMILESCC(CCl)N(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H11ClF2N2O3/c1-6(5-12)15(2)11(17)9-7(13)3-4-8(10(9)14)16(18)19/h3-4,6H,5H2,1-2H3
InChIKeyVTANTARCQLBMEX-UHFFFAOYSA-N
MW292.67 g/mol
LogP2.57
Rot. Bonds4

About N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide

N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide (PubChem CID 113426443) has the molecular formula C11H11ClF2N2O3 and a molecular weight of 292.67 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
PubChem CID113426443
Molecular FormulaC11H11ClF2N2O3
Molecular Weight292.67 g/mol
Exact Mass292.04
IUPAC NameN-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
SMILESCC(CCl)N(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H11ClF2N2O3/c1-6(5-12)15(2)11(17)9-7(13)3-4-8(10(9)14)16(18)19/h3-4,6H,5H2,1-2H3
InChIKeyVTANTARCQLBMEX-UHFFFAOYSA-N
XLogP2.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.67
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
CID 113252601
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide
CID 113426444
2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide
CID 104956238
N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 103740005
N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 106441102
N-cyclopentyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 107121802
N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide
CID 103740637
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 79758984

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide (CID 113426443) is N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide is CC(CCl)N(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide?
The InChIKey is VTANTARCQLBMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N2O3/c1-6(5-12)15(2)11(17)9-7(13)3-4-8(10(9)14)16(18)19/h3-4,6H,5H2,1-2H3.
What are the key properties of N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide?
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide has a molecular weight of 292.67 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 113426443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).