N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide

C10H9F3N2O4 — CID 104858227

IUPACN-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
SMILESO=C(NCC(F)(F)CO)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c11-6-1-2-7(8(3-6)15(18)19)9(17)14-4-10(12,13)5-16/h1-3,16H,4-5H2,(H,14,17)
InChIKeyMXQBYICGWROOOA-UHFFFAOYSA-N
MW278.19 g/mol
LogP1.09
Rot. Bonds5

About N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide

N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide (PubChem CID 104858227) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
PubChem CID104858227
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
SMILESO=C(NCC(F)(F)CO)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c11-6-1-2-7(8(3-6)15(18)19)9(17)14-4-10(12,13)5-16/h1-3,16H,4-5H2,(H,14,17)
InChIKeyMXQBYICGWROOOA-UHFFFAOYSA-N
XLogP1.09
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
CID 114383355
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
CID 107866662
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106134710
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832365
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide
CID 106168769
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide
CID 104857202
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide (CID 104858227) is N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide is O=C(NCC(F)(F)CO)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide?
The InChIKey is MXQBYICGWROOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c11-6-1-2-7(8(3-6)15(18)19)9(17)14-4-10(12,13)5-16/h1-3,16H,4-5H2,(H,14,17).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide?
N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide has a molecular weight of 278.19 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 104858227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).