2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide

C12H16FN3O4 — CID 103829178

IUPAC2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16FN3O4/c1-7(2)15(3-4-17)12(18)9-5-8(13)6-10(11(9)14)16(19)20/h5-7,17H,3-4,14H2,1-2H3
InChIKeyYUGHXNPRWDJQJH-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.16
Rot. Bonds5

About 2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide

2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide (PubChem CID 103829178) has the molecular formula C12H16FN3O4 and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
PubChem CID103829178
Molecular FormulaC12H16FN3O4
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16FN3O4/c1-7(2)15(3-4-17)12(18)9-5-8(13)6-10(11(9)14)16(19)20/h5-7,17H,3-4,14H2,1-2H3
InChIKeyYUGHXNPRWDJQJH-UHFFFAOYSA-N
XLogP1.16
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.16
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

2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 43573536
2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide
CID 107201138
2-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
5-fluoro-2-nitro-N-pentyl-N-propan-2-ylbenzamide
CID 61052173
2-amino-5-fluoro-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829397
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide
CID 104699252

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide (CID 103829178) is 2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide is CC(C)N(CCO)C(=O)c1cc(F)cc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is YUGHXNPRWDJQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4/c1-7(2)15(3-4-17)12(18)9-5-8(13)6-10(11(9)14)16(19)20/h5-7,17H,3-4,14H2,1-2H3.
What are the key properties of 2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide?
2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 285.28 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 103829178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).