2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide

C14H15FN4O3 — CID 71981977

IUPAC2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide
SMILESCC(CNC(=O)c1ccc([N+](=O)[O-])cc1F)Cn1ccnc1
InChIInChI=1S/C14H15FN4O3/c1-10(8-18-5-4-16-9-18)7-17-14(20)12-3-2-11(19(21)22)6-13(12)15/h2-6,9-10H,7-8H2,1H3,(H,17,20)
InChIKeyFZBUONUMCXGAHH-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.00
Rot. Bonds6

About 2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide

2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide (PubChem CID 71981977) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide
PubChem CID71981977
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Name2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide
SMILESCC(CNC(=O)c1ccc([N+](=O)[O-])cc1F)Cn1ccnc1
InChIInChI=1S/C14H15FN4O3/c1-10(8-18-5-4-16-9-18)7-17-14(20)12-3-2-11(19(21)22)6-13(12)15/h2-6,9-10H,7-8H2,1H3,(H,17,20)
InChIKeyFZBUONUMCXGAHH-UHFFFAOYSA-N
XLogP2.00
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
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

N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide
CID 95774697
2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
CID 61325737
2,3,5,6-tetrafluoro-N-(3-imidazol-1-yl-2-methylpropyl)benzamide
CID 122145663
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide
CID 87021338
N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 96570313
N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 96570314
3-hydroxy-N-(3-imidazol-1-yl-2-methylpropyl)pyridine-2-carboxamide
CID 91649854
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide (CID 71981977) is 2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide is CC(CNC(=O)c1ccc([N+](=O)[O-])cc1F)Cn1ccnc1.
What is the InChIKey of 2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide?
The InChIKey is FZBUONUMCXGAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-10(8-18-5-4-16-9-18)7-17-14(20)12-3-2-11(19(21)22)6-13(12)15/h2-6,9-10H,7-8H2,1H3,(H,17,20).
What are the key properties of 2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide?
2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide has a molecular weight of 306.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 71981977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).