N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide

C12H14F2N2O5 — CID 106168192

IUPACN-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide
SMILESCCOc1cccc([N+](=O)[O-])c1C(=O)NCC(F)(F)CO
InChIInChI=1S/C12H14F2N2O5/c1-2-21-9-5-3-4-8(16(19)20)10(9)11(18)15-6-12(13,14)7-17/h3-5,17H,2,6-7H2,1H3,(H,15,18)
InChIKeyKTEGETAPUQFMOA-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.35
Rot. Bonds7

About N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide

N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide (PubChem CID 106168192) has the molecular formula C12H14F2N2O5 and a molecular weight of 304.25 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide
PubChem CID106168192
Molecular FormulaC12H14F2N2O5
Molecular Weight304.25 g/mol
Exact Mass304.09
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide
SMILESCCOc1cccc([N+](=O)[O-])c1C(=O)NCC(F)(F)CO
InChIInChI=1S/C12H14F2N2O5/c1-2-21-9-5-3-4-8(16(19)20)10(9)11(18)15-6-12(13,14)7-17/h3-5,17H,2,6-7H2,1H3,(H,15,18)
InChIKeyKTEGETAPUQFMOA-UHFFFAOYSA-N
XLogP1.35
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide
CID 106168769
2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide
CID 81414197
3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81421028
N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxybenzamide
CID 113462770
2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide
CID 81396003
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide
CID 106290157
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
CID 104858227
N-cyclopropyl-2-ethoxy-N-(2-hydroxyethyl)-6-nitrobenzamide
CID 81395443
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxybenzamide
CID 106164172

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide (CID 106168192) is N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide is CCOc1cccc([N+](=O)[O-])c1C(=O)NCC(F)(F)CO.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide?
The InChIKey is KTEGETAPUQFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O5/c1-2-21-9-5-3-4-8(16(19)20)10(9)11(18)15-6-12(13,14)7-17/h3-5,17H,2,6-7H2,1H3,(H,15,18).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide?
N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide has a molecular weight of 304.25 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide is sourced from PubChem (CID 106168192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).