N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide

C10H10F3N3O3 — CID 114383355

IUPACN-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
SMILESNCC(F)(F)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O3/c11-6-1-2-8(16(18)19)7(3-6)9(17)15-5-10(12,13)4-14/h1-3H,4-5,14H2,(H,15,17)
InChIKeyOQPTYFONUBERNC-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.06
Rot. Bonds5

About N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide

N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide (PubChem CID 114383355) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
PubChem CID114383355
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC NameN-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
SMILESNCC(F)(F)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O3/c11-6-1-2-8(16(18)19)7(3-6)9(17)15-5-10(12,13)4-14/h1-3H,4-5,14H2,(H,15,17)
InChIKeyOQPTYFONUBERNC-UHFFFAOYSA-N
XLogP1.06
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.06
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-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119642420
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
CID 104858227
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
CID 103839887
N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide
CID 106144371
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638
5-fluoro-N-[(2-hydroxyphenyl)methyl]-2-nitrobenzamide
CID 115735454
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide (CID 114383355) is N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide is NCC(F)(F)CNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide?
The InChIKey is OQPTYFONUBERNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c11-6-1-2-8(16(18)19)7(3-6)9(17)15-5-10(12,13)4-14/h1-3H,4-5,14H2,(H,15,17).
What are the key properties of N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide?
N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide has a molecular weight of 277.20 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 114383355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).