2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide

C11H13F2N3O4 — CID 107485996

IUPAC2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide
SMILESNc1c(C(=O)N(CCO)CC(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13F2N3O4/c12-9(13)6-15(4-5-17)11(18)7-2-1-3-8(10(7)14)16(19)20/h1-3,9,17H,4-6,14H2
InChIKeyKRZSCHGPACGBGN-UHFFFAOYSA-N
MW289.24 g/mol
LogP0.88
Rot. Bonds6

About 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide

2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide (PubChem CID 107485996) 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)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide
PubChem CID107485996
Molecular FormulaC11H13F2N3O4
Molecular Weight289.24 g/mol
Exact Mass289.09
IUPAC Name2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide
SMILESNc1c(C(=O)N(CCO)CC(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13F2N3O4/c12-9(13)6-15(4-5-17)11(18)7-2-1-3-8(10(7)14)16(19)20/h1-3,9,17H,4-6,14H2
InChIKeyKRZSCHGPACGBGN-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,N-bis(2-hydroxyethyl)-3-nitrobenzamide
CID 112551984
N-(2,2-difluoroethyl)-2-hydrazinyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107486313
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107486037
2-amino-N,N-dimethyl-3-nitrobenzamide
CID 58736106
2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 115678872
N-(2,2-difluoroethyl)-2,6-difluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107479182
N-(2,2-difluoroethyl)-2-hydrazinyl-N-(2-hydroxyethyl)benzamide
CID 107486304
2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide
CID 112580586
2-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103191098
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(methylamino)benzamide
CID 107481586
2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 115678617
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylbenzamide
CID 107477906

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide (CID 107485996) is 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide is Nc1c(C(=O)N(CCO)CC(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide?
The InChIKey is KRZSCHGPACGBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O4/c12-9(13)6-15(4-5-17)11(18)7-2-1-3-8(10(7)14)16(19)20/h1-3,9,17H,4-6,14H2.
What are the key properties of 2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide?
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-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)-3-nitrobenzamide is sourced from PubChem (CID 107485996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).