2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide

C11H13F2N3O4 — CID 107486037

IUPAC2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C11H13F2N3O4/c12-10(13)6-15(3-4-17)11(18)8-5-7(16(19)20)1-2-9(8)14/h1-2,5,10,17H,3-4,6,14H2
InChIKeyPHCAUPZVZJWZPV-UHFFFAOYSA-N
MW289.24 g/mol
LogP0.88
Rot. Bonds6

About 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide

2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide (PubChem CID 107486037) has the molecular formula C11H13F2N3O4 and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
PubChem CID107486037
Molecular FormulaC11H13F2N3O4
Molecular Weight289.24 g/mol
Exact Mass289.09
IUPAC Name2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C11H13F2N3O4/c12-10(13)6-15(3-4-17)11(18)8-5-7(16(19)20)1-2-9(8)14/h1-2,5,10,17H,3-4,6,14H2
InChIKeyPHCAUPZVZJWZPV-UHFFFAOYSA-N
XLogP0.88
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylbenzamide
CID 107477906
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methoxybenzamide
CID 107477866
2-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107485996
3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107483128
2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102870405
2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide
CID 62153028
N-(2,2-difluoroethyl)-2-hydrazinyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107486313
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 62155970
2-amino-N-[2-(dimethylamino)ethyl]-5-nitro-N-propylbenzamide
CID 62161614
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide?
The IUPAC name of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide (CID 107486037) is 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide is Nc1ccc([N+](=O)[O-])cc1C(=O)N(CCO)CC(F)F.
What is the InChIKey of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide?
The InChIKey is PHCAUPZVZJWZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O4/c12-10(13)6-15(3-4-17)11(18)8-5-7(16(19)20)1-2-9(8)14/h1-2,5,10,17H,3-4,6,14H2.
What are the key properties of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide?
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide has a molecular weight of 289.24 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide is sourced from PubChem (CID 107486037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).