3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide

C9H9F2N3O3 — CID 113304064

IUPAC3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide
SMILESNc1cc(C(=O)NCC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9F2N3O3/c10-8(11)4-13-9(15)5-1-2-7(14(16)17)6(12)3-5/h1-3,8H,4,12H2,(H,13,15)
InChIKeyRNZKIJOIQDPCOU-UHFFFAOYSA-N
MW245.19 g/mol
LogP1.17
Rot. Bonds4

About 3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide

3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide (PubChem CID 113304064) has the molecular formula C9H9F2N3O3 and a molecular weight of 245.19 g/mol. Its IUPAC name is 3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide
PubChem CID113304064
Molecular FormulaC9H9F2N3O3
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Name3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide
SMILESNc1cc(C(=O)NCC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9F2N3O3/c10-8(11)4-13-9(15)5-1-2-7(14(16)17)6(12)3-5/h1-3,8H,4,12H2,(H,13,15)
InChIKeyRNZKIJOIQDPCOU-UHFFFAOYSA-N
XLogP1.17
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-amino-4-nitro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295547
3-amino-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 62682092
3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167058
3-amino-N-(4-fluorophenyl)-4-nitrobenzamide
CID 62681564
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408394
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
3-amino-4-nitro-N-pyridin-4-ylbenzamide
CID 62681915
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide
CID 65053084
3-hydrazinyl-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63961052

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide?
The IUPAC name of 3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide (CID 113304064) is 3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide?
The canonical SMILES for 3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide is Nc1cc(C(=O)NCC(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide?
The InChIKey is RNZKIJOIQDPCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O3/c10-8(11)4-13-9(15)5-1-2-7(14(16)17)6(12)3-5/h1-3,8H,4,12H2,(H,13,15).
What are the key properties of 3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide?
3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide has a molecular weight of 245.19 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide is sourced from PubChem (CID 113304064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).