N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide

C12H14F2N2O3 — CID 113252601

IUPACN-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O3/c1-3-7-15(4-2)12(17)10-8(13)5-6-9(11(10)14)16(18)19/h5-6H,3-4,7H2,1-2H3
InChIKeyMCPFIJMYBIRFSC-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.75
Rot. Bonds5

About N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide

N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide (PubChem CID 113252601) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
PubChem CID113252601
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC NameN-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O3/c1-3-7-15(4-2)12(17)10-8(13)5-6-9(11(10)14)16(18)19/h5-6H,3-4,7H2,1-2H3
InChIKeyMCPFIJMYBIRFSC-UHFFFAOYSA-N
XLogP2.75
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.75
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-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 103740005
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide
CID 103740637
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
3-amino-N-ethyl-2,6-difluoro-N-propylbenzamide
CID 79773079
N-cyclopentyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 107121802
N-(2,2-difluoroethyl)-2,6-difluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107479182
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 106441102
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
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-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide?
The IUPAC name of N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide (CID 113252601) is N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide.
What is the SMILES notation for N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide?
The canonical SMILES for N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide is CCCN(CC)C(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide?
The InChIKey is MCPFIJMYBIRFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-3-7-15(4-2)12(17)10-8(13)5-6-9(11(10)14)16(18)19/h5-6H,3-4,7H2,1-2H3.
What are the key properties of N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide?
N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide has a molecular weight of 272.25 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide is sourced from PubChem (CID 113252601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).