3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide

C17H16BrClFNO2 — CID 4955807

IUPAC3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1Br
InChIInChI=1S/C17H16BrClFNO2/c1-2-3-8-23-16-7-4-11(9-13(16)18)17(22)21-12-5-6-15(20)14(19)10-12/h4-7,9-10H,2-3,8H2,1H3,(H,21,22)
InChIKeyUXLBTZMEPKIWGS-UHFFFAOYSA-N
MW400.68 g/mol
LogP5.67
Rot. Bonds6

About 3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide

3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide (PubChem CID 4955807) has the molecular formula C17H16BrClFNO2 and a molecular weight of 400.68 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide
PubChem CID4955807
Molecular FormulaC17H16BrClFNO2
Molecular Weight400.68 g/mol
Exact Mass399.00
IUPAC Name3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1Br
InChIInChI=1S/C17H16BrClFNO2/c1-2-3-8-23-16-7-4-11(9-13(16)18)17(22)21-12-5-6-15(20)14(19)10-12/h4-7,9-10H,2-3,8H2,1H3,(H,21,22)
InChIKeyUXLBTZMEPKIWGS-UHFFFAOYSA-N
XLogP5.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide
CID 26166839
3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878113
3-bromo-N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 17342688
N-(3-chloro-4-fluorophenyl)-4-heptoxybenzamide
CID 4950672
N-(3-chloro-4-fluorophenyl)-3,4-diethoxybenzamide
CID 3371739
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide
CID 17199544
3-bromo-N-(2,4-dichlorophenyl)-4-hexoxybenzamide
CID 4959418

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide (CID 4955807) is 3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide is CCCCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide?
The InChIKey is UXLBTZMEPKIWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFNO2/c1-2-3-8-23-16-7-4-11(9-13(16)18)17(22)21-12-5-6-15(20)14(19)10-12/h4-7,9-10H,2-3,8H2,1H3,(H,21,22).
What are the key properties of 3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide?
3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide has a molecular weight of 400.68 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-(3-chloro-4-fluorophenyl)benzamide is sourced from PubChem (CID 4955807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).