N-(azepan-4-yl)-4-bromo-3-fluorobenzamide

C13H16BrFN2O — CID 105059141

IUPACN-(azepan-4-yl)-4-bromo-3-fluorobenzamide
SMILESO=C(NC1CCCNCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFN2O/c14-11-4-3-9(8-12(11)15)13(18)17-10-2-1-6-16-7-5-10/h3-4,8,10,16H,1-2,5-7H2,(H,17,18)
InChIKeyVWAXYYLSZIKWLP-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.46
Rot. Bonds2

About N-(azepan-4-yl)-4-bromo-3-fluorobenzamide

N-(azepan-4-yl)-4-bromo-3-fluorobenzamide (PubChem CID 105059141) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is N-(azepan-4-yl)-4-bromo-3-fluorobenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-4-bromo-3-fluorobenzamide
PubChem CID105059141
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC NameN-(azepan-4-yl)-4-bromo-3-fluorobenzamide
SMILESO=C(NC1CCCNCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFN2O/c14-11-4-3-9(8-12(11)15)13(18)17-10-2-1-6-16-7-5-10/h3-4,8,10,16H,1-2,5-7H2,(H,17,18)
InChIKeyVWAXYYLSZIKWLP-UHFFFAOYSA-N
XLogP2.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386400
N-(azepan-4-yl)-4-chloro-3-fluorobenzamide
CID 107990996
3-bromo-4-fluoro-N-[(3R)-piperidin-3-yl]benzamide
CID 99849634
4-bromo-3-fluoro-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110825
N-(azepan-3-yl)-3-bromo-4-fluorobenzamide
CID 114020396
4-amino-3-fluoro-N-[(3R)-piperidin-3-yl]benzamide
CID 89423886
4-bromo-3-fluoro-N-(2-methylpiperidin-3-yl)benzamide
CID 114695015
4-bromo-3-fluoro-N-(1-methylpiperidin-3-yl)benzamide
CID 47422175
N-[(4S)-azepan-4-yl]benzamide
CID 146196053
N-(azepan-4-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 105060018
4-fluoro-3-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 95031837
3,4,5-trifluoro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429053

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-4-bromo-3-fluorobenzamide?
The IUPAC name of N-(azepan-4-yl)-4-bromo-3-fluorobenzamide (CID 105059141) is N-(azepan-4-yl)-4-bromo-3-fluorobenzamide.
What is the SMILES notation for N-(azepan-4-yl)-4-bromo-3-fluorobenzamide?
The canonical SMILES for N-(azepan-4-yl)-4-bromo-3-fluorobenzamide is O=C(NC1CCCNCC1)c1ccc(Br)c(F)c1.
What is the InChIKey of N-(azepan-4-yl)-4-bromo-3-fluorobenzamide?
The InChIKey is VWAXYYLSZIKWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c14-11-4-3-9(8-12(11)15)13(18)17-10-2-1-6-16-7-5-10/h3-4,8,10,16H,1-2,5-7H2,(H,17,18).
What are the key properties of N-(azepan-4-yl)-4-bromo-3-fluorobenzamide?
N-(azepan-4-yl)-4-bromo-3-fluorobenzamide has a molecular weight of 315.19 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-4-bromo-3-fluorobenzamide is sourced from PubChem (CID 105059141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).