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

C11H12F2N2O5 — CID 106168769

IUPACN-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide
SMILESCOc1cccc([N+](=O)[O-])c1C(=O)NCC(F)(F)CO
InChIInChI=1S/C11H12F2N2O5/c1-20-8-4-2-3-7(15(18)19)9(8)10(17)14-5-11(12,13)6-16/h2-4,16H,5-6H2,1H3,(H,14,17)
InChIKeyJKYKGZQWCLLSEF-UHFFFAOYSA-N
MW290.22 g/mol
LogP0.96
Rot. Bonds6

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

N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide (PubChem CID 106168769) has the molecular formula C11H12F2N2O5 and a molecular weight of 290.22 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide
PubChem CID106168769
Molecular FormulaC11H12F2N2O5
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide
SMILESCOc1cccc([N+](=O)[O-])c1C(=O)NCC(F)(F)CO
InChIInChI=1S/C11H12F2N2O5/c1-20-8-4-2-3-7(15(18)19)9(8)10(17)14-5-11(12,13)6-16/h2-4,16H,5-6H2,1H3,(H,14,17)
InChIKeyJKYKGZQWCLLSEF-UHFFFAOYSA-N
XLogP0.96
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 50.96
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-ethoxy-6-nitrobenzamide
CID 106168192
N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide
CID 106290157
N-[(2R)-2-hydroxypropyl]-2-methoxy-6-nitrobenzamide
CID 83058004
2-methoxy-6-nitro-N-prop-2-enylbenzamide
CID 81420346
2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide
CID 81414197
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxybenzamide
CID 104857085
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide
CID 104857202
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
N-(2,2-difluoro-3-hydroxypropyl)-2,3-dimethoxybenzamide
CID 104857991
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-nitrobenzamide
CID 81413714
(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
CID 107834695

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide (CID 106168769) is N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide is COc1cccc([N+](=O)[O-])c1C(=O)NCC(F)(F)CO.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide?
The InChIKey is JKYKGZQWCLLSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O5/c1-20-8-4-2-3-7(15(18)19)9(8)10(17)14-5-11(12,13)6-16/h2-4,16H,5-6H2,1H3,(H,14,17).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide?
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide has a molecular weight of 290.22 g/mol, XLogP of 0.96, 6 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-methoxy-6-nitrobenzamide is sourced from PubChem (CID 106168769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).