4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide

C16H16FN3O4 — CID 94805755

IUPAC4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC[C@H](O)c2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16FN3O4/c1-18-16(22)10-6-7-13(14(8-10)20(23)24)19-9-15(21)11-4-2-3-5-12(11)17/h2-8,15,19,21H,9H2,1H3,(H,18,22)/t15-/m0/s1
InChIKeyLQBIKBBKGOWQQQ-HNNXBMFYSA-N
MW333.32 g/mol
LogP2.24
Rot. Bonds6

About 4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide

4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide (PubChem CID 94805755) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
PubChem CID94805755
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC[C@H](O)c2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16FN3O4/c1-18-16(22)10-6-7-13(14(8-10)20(23)24)19-9-15(21)11-4-2-3-5-12(11)17/h2-8,15,19,21H,9H2,1H3,(H,18,22)/t15-/m0/s1
InChIKeyLQBIKBBKGOWQQQ-HNNXBMFYSA-N
XLogP2.24
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
CID 55681041
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
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CID 82992665
2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol
CID 133351530
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
1-(2-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436618
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133375929

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide (CID 94805755) is 4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NC[C@H](O)c2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide?
The InChIKey is LQBIKBBKGOWQQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-18-16(22)10-6-7-13(14(8-10)20(23)24)19-9-15(21)11-4-2-3-5-12(11)17/h2-8,15,19,21H,9H2,1H3,(H,18,22)/t15-/m0/s1.
What are the key properties of 4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide?
4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide has a molecular weight of 333.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 94805755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).