N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide

C13H16F2N2O3 — CID 103740005

IUPACN-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
SMILESCCCCN(CC)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-3-5-8-16(4-2)13(18)11-9(14)6-7-10(12(11)15)17(19)20/h6-7H,3-5,8H2,1-2H3
InChIKeyLVFPTSCCSPRAFR-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.14
Rot. Bonds6

About N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide

N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide (PubChem CID 103740005) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
PubChem CID103740005
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC NameN-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
SMILESCCCCN(CC)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-3-5-8-16(4-2)13(18)11-9(14)6-7-10(12(11)15)17(19)20/h6-7H,3-5,8H2,1-2H3
InChIKeyLVFPTSCCSPRAFR-UHFFFAOYSA-N
XLogP3.14
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
CID 113252601
N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide
CID 103740637
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 106441102
N-(2,2-difluoroethyl)-2,6-difluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107479182
N-cyclopentyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 107121802
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide
CID 104956238
2-amino-N-ethyl-6-fluoro-N-(2-methylpropyl)-3-nitrobenzamide
CID 107122928

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide?
The IUPAC name of N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide (CID 103740005) is N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide?
The canonical SMILES for N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide is CCCCN(CC)C(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide?
The InChIKey is LVFPTSCCSPRAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-3-5-8-16(4-2)13(18)11-9(14)6-7-10(12(11)15)17(19)20/h6-7H,3-5,8H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide?
N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide has a molecular weight of 286.28 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide is sourced from PubChem (CID 103740005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).