2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide

C12H14F2N2O4 — CID 104582048

IUPAC2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
SMILESCC(C)OCCNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O4/c1-7(2)20-6-5-15-12(17)10-8(13)3-4-9(11(10)14)16(18)19/h3-4,7H,5-6H2,1-2H3,(H,15,17)
InChIKeyYOXIIOBCDRWYIX-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.03
Rot. Bonds6

About 2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide

2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide (PubChem CID 104582048) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
PubChem CID104582048
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
SMILESCC(C)OCCNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O4/c1-7(2)20-6-5-15-12(17)10-8(13)3-4-9(11(10)14)16(18)19/h3-4,7H,5-6H2,1-2H3,(H,15,17)
InChIKeyYOXIIOBCDRWYIX-UHFFFAOYSA-N
XLogP2.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
CID 106307788
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
2,6-difluoro-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742620
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide?
The IUPAC name of 2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide (CID 104582048) is 2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide.
What is the SMILES notation for 2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide?
The canonical SMILES for 2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide is CC(C)OCCNC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide?
The InChIKey is YOXIIOBCDRWYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-7(2)20-6-5-15-12(17)10-8(13)3-4-9(11(10)14)16(18)19/h3-4,7H,5-6H2,1-2H3,(H,15,17).
What are the key properties of 2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide?
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide has a molecular weight of 288.25 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide is sourced from PubChem (CID 104582048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).