N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide

C12H12F2N2O3 — CID 103740637

IUPACN-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N2O3/c1-3-7-15(4-2)12(17)10-8(13)5-6-9(11(10)14)16(18)19/h3,5-6H,1,4,7H2,2H3
InChIKeyWQBLIFNJXXNJHG-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.52
Rot. Bonds5

About N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide

N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide (PubChem CID 103740637) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide
PubChem CID103740637
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC NameN-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N2O3/c1-3-7-15(4-2)12(17)10-8(13)5-6-9(11(10)14)16(18)19/h3,5-6H,1,4,7H2,2H3
InChIKeyWQBLIFNJXXNJHG-UHFFFAOYSA-N
XLogP2.52
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid
CID 79758475
2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide
CID 104956238
N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
CID 113252601
N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 103740005
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
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
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
CID 84558856
N-(2,2-difluoroethyl)-2,6-difluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107479182
N-ethyl-2,6-difluoro-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 79759439
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide (CID 103740637) is N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide is C=CCN(CC)C(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide?
The InChIKey is WQBLIFNJXXNJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-3-7-15(4-2)12(17)10-8(13)5-6-9(11(10)14)16(18)19/h3,5-6H,1,4,7H2,2H3.
What are the key properties of N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide?
N-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 270.24 g/mol, XLogP of 2.52, 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-prop-2-enylbenzamide is sourced from PubChem (CID 103740637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).