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

C13H16BrFN2O — CID 114020396

IUPACN-(azepan-3-yl)-3-bromo-4-fluorobenzamide
SMILESO=C(NC1CCCCNC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2O/c14-11-7-9(4-5-12(11)15)13(18)17-10-3-1-2-6-16-8-10/h4-5,7,10,16H,1-3,6,8H2,(H,17,18)
InChIKeyGVCQJMADFRNLRF-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.46
Rot. Bonds2

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

N-(azepan-3-yl)-3-bromo-4-fluorobenzamide (PubChem CID 114020396) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is N-(azepan-3-yl)-3-bromo-4-fluorobenzamide.

Molecular Properties

Compound NameN-(azepan-3-yl)-3-bromo-4-fluorobenzamide
PubChem CID114020396
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC NameN-(azepan-3-yl)-3-bromo-4-fluorobenzamide
SMILESO=C(NC1CCCCNC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2O/c14-11-7-9(4-5-12(11)15)13(18)17-10-3-1-2-6-16-8-10/h4-5,7,10,16H,1-3,6,8H2,(H,17,18)
InChIKeyGVCQJMADFRNLRF-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

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N-(azepan-4-yl)-4-bromo-3-fluorobenzamide
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4-amino-3-fluoro-N-[(3R)-piperidin-3-yl]benzamide
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3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
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3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide
CID 107956016
3-bromo-N-piperidin-3-ylbenzamide
CID 63321592
N-(azepan-3-yl)-3-bromo-2-fluorobenzamide
CID 107956133
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CID 103706469

Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-3-bromo-4-fluorobenzamide?
The IUPAC name of N-(azepan-3-yl)-3-bromo-4-fluorobenzamide (CID 114020396) is N-(azepan-3-yl)-3-bromo-4-fluorobenzamide.
What is the SMILES notation for N-(azepan-3-yl)-3-bromo-4-fluorobenzamide?
The canonical SMILES for N-(azepan-3-yl)-3-bromo-4-fluorobenzamide is O=C(NC1CCCCNC1)c1ccc(F)c(Br)c1.
What is the InChIKey of N-(azepan-3-yl)-3-bromo-4-fluorobenzamide?
The InChIKey is GVCQJMADFRNLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c14-11-7-9(4-5-12(11)15)13(18)17-10-3-1-2-6-16-8-10/h4-5,7,10,16H,1-3,6,8H2,(H,17,18).
What are the key properties of N-(azepan-3-yl)-3-bromo-4-fluorobenzamide?
N-(azepan-3-yl)-3-bromo-4-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-3-yl)-3-bromo-4-fluorobenzamide is sourced from PubChem (CID 114020396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).