4-bromo-3-fluoro-N,N-dipentylbenzamide

C17H25BrFNO — CID 63524944

IUPAC4-bromo-3-fluoro-N,N-dipentylbenzamide
SMILESCCCCCN(CCCCC)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H25BrFNO/c1-3-5-7-11-20(12-8-6-4-2)17(21)14-9-10-15(18)16(19)13-14/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyYIBVVADMTUAWOW-UHFFFAOYSA-N
MW358.30 g/mol
LogP5.41
Rot. Bonds9

About 4-bromo-3-fluoro-N,N-dipentylbenzamide

4-bromo-3-fluoro-N,N-dipentylbenzamide (PubChem CID 63524944) has the molecular formula C17H25BrFNO and a molecular weight of 358.30 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N,N-dipentylbenzamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N,N-dipentylbenzamide
PubChem CID63524944
Molecular FormulaC17H25BrFNO
Molecular Weight358.30 g/mol
Exact Mass357.11
IUPAC Name4-bromo-3-fluoro-N,N-dipentylbenzamide
SMILESCCCCCN(CCCCC)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H25BrFNO/c1-3-5-7-11-20(12-8-6-4-2)17(21)14-9-10-15(18)16(19)13-14/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyYIBVVADMTUAWOW-UHFFFAOYSA-N
XLogP5.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N,N-dibutyl-4-fluorobenzamide
CID 103706821
4-bromo-N-ethyl-3-fluoro-N-(3-hydroxypropyl)benzamide
CID 115772086
4-bromo-N,N-dipentylbenzamide
CID 4599077
3-fluoro-N,N-di(nonyl)benzamide
CID 533098
N,N-dibutyl-3,4,5-trifluorobenzamide
CID 63188520
N-(3-aminopropyl)-3,4-difluoro-N-propylbenzamide
CID 43136548
4-bromo-N-butyl-3-chloro-N-(2-hydroxyethyl)benzamide
CID 81295569
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
N,N-dibutyl-3,5-difluoro-4-(methylamino)benzamide
CID 63187331
2-bromo-6-fluoro-N-hexyl-N-(2-hydroxyethyl)benzamide
CID 114559534
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
4-(didodecylcarbamoyl)benzenesulfonyl fluoride
CID 126642663

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N,N-dipentylbenzamide?
The IUPAC name of 4-bromo-3-fluoro-N,N-dipentylbenzamide (CID 63524944) is 4-bromo-3-fluoro-N,N-dipentylbenzamide.
What is the SMILES notation for 4-bromo-3-fluoro-N,N-dipentylbenzamide?
The canonical SMILES for 4-bromo-3-fluoro-N,N-dipentylbenzamide is CCCCCN(CCCCC)C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N,N-dipentylbenzamide?
The InChIKey is YIBVVADMTUAWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO/c1-3-5-7-11-20(12-8-6-4-2)17(21)14-9-10-15(18)16(19)13-14/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 4-bromo-3-fluoro-N,N-dipentylbenzamide?
4-bromo-3-fluoro-N,N-dipentylbenzamide has a molecular weight of 358.30 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N,N-dipentylbenzamide is sourced from PubChem (CID 63524944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).