4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide

C17H16ClFN2O4 — CID 90599164

IUPAC4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide
SMILESCOC(C)(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C17H16ClFN2O4/c1-17(25-2,12-5-3-4-6-14(12)19)10-20-16(22)11-7-8-13(18)15(9-11)21(23)24/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyGBSLSNPCWDNOAQ-UHFFFAOYSA-N
MW366.78 g/mol
LogP3.68
Rot. Bonds6

About 4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide

4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide (PubChem CID 90599164) has the molecular formula C17H16ClFN2O4 and a molecular weight of 366.78 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide
PubChem CID90599164
Molecular FormulaC17H16ClFN2O4
Molecular Weight366.78 g/mol
Exact Mass366.08
IUPAC Name4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide
SMILESCOC(C)(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C17H16ClFN2O4/c1-17(25-2,12-5-3-4-6-14(12)19)10-20-16(22)11-7-8-13(18)15(9-11)21(23)24/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyGBSLSNPCWDNOAQ-UHFFFAOYSA-N
XLogP3.68
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-N-[2-(2-fluorophenyl)-2-methoxypropyl]benzamide
CID 90599067
2-chloro-N-[(2S)-2-(2-fluorophenyl)-2-methoxypropyl]benzamide
CID 97428331
N-[2-(2-fluorophenyl)-2-methoxypropyl]-4-(trifluoromethyl)benzamide
CID 90599146
4-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103577982
4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide
CID 90547877
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
CID 8699198
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
N-[2-(2-fluorophenyl)-2-methylpropyl]-3,4-dimethoxybenzamide
CID 110441404
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide (CID 90599164) is 4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide is COC(C)(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1F.
What is the InChIKey of 4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide?
The InChIKey is GBSLSNPCWDNOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4/c1-17(25-2,12-5-3-4-6-14(12)19)10-20-16(22)11-7-8-13(18)15(9-11)21(23)24/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of 4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide?
4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide has a molecular weight of 366.78 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide is sourced from PubChem (CID 90599164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).