3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide

C17H16BrFN2O4 — CID 4955751

IUPAC3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1Br
InChIInChI=1S/C17H16BrFN2O4/c1-2-3-8-25-16-7-4-11(9-13(16)18)17(22)20-15-10-12(21(23)24)5-6-14(15)19/h4-7,9-10H,2-3,8H2,1H3,(H,20,22)
InChIKeyMZYGCJNHSPNVRO-UHFFFAOYSA-N
MW411.23 g/mol
LogP4.93
Rot. Bonds7

About 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide

3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide (PubChem CID 4955751) has the molecular formula C17H16BrFN2O4 and a molecular weight of 411.23 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide
PubChem CID4955751
Molecular FormulaC17H16BrFN2O4
Molecular Weight411.23 g/mol
Exact Mass410.03
IUPAC Name3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1Br
InChIInChI=1S/C17H16BrFN2O4/c1-2-3-8-25-16-7-4-11(9-13(16)18)17(22)20-15-10-12(21(23)24)5-6-14(15)19/h4-7,9-10H,2-3,8H2,1H3,(H,20,22)
InChIKeyMZYGCJNHSPNVRO-UHFFFAOYSA-N
XLogP4.93
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide
CID 17072686
3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 54781642
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4956014
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
4-ethoxy-N-(2-fluoro-5-nitrophenyl)benzamide
CID 3342317
3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide
CID 4955807
3-bromo-N-(2,4-dichlorophenyl)-4-hexoxybenzamide
CID 4959418
N-(2-fluoro-5-nitrophenyl)-3-methoxy-4-methylbenzamide
CID 134044498
N-(2-fluoro-5-nitrophenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952710
3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4956152
3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide
CID 17342695
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide (CID 4955751) is 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide is CCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide?
The InChIKey is MZYGCJNHSPNVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O4/c1-2-3-8-25-16-7-4-11(9-13(16)18)17(22)20-15-10-12(21(23)24)5-6-14(15)19/h4-7,9-10H,2-3,8H2,1H3,(H,20,22).
What are the key properties of 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide?
3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide has a molecular weight of 411.23 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-(2-fluoro-5-nitrophenyl)benzamide is sourced from PubChem (CID 4955751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).