3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide

C15H16BrFN2O — CID 106547595

IUPAC3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide
SMILESN#CC1(NC(=O)c2cccc(Br)c2F)CCCCCC1
InChIInChI=1S/C15H16BrFN2O/c16-12-7-5-6-11(13(12)17)14(20)19-15(10-18)8-3-1-2-4-9-15/h5-7H,1-4,8-9H2,(H,19,20)
InChIKeyJJNURZWBMSRZRM-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.93
Rot. Bonds2

About 3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide

3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide (PubChem CID 106547595) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide
PubChem CID106547595
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide
SMILESN#CC1(NC(=O)c2cccc(Br)c2F)CCCCCC1
InChIInChI=1S/C15H16BrFN2O/c16-12-7-5-6-11(13(12)17)14(20)19-15(10-18)8-3-1-2-4-9-15/h5-7H,1-4,8-9H2,(H,19,20)
InChIKeyJJNURZWBMSRZRM-UHFFFAOYSA-N
XLogP3.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide (CID 106547595) is 3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide is N#CC1(NC(=O)c2cccc(Br)c2F)CCCCCC1.
What is the InChIKey of 3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide?
The InChIKey is JJNURZWBMSRZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c16-12-7-5-6-11(13(12)17)14(20)19-15(10-18)8-3-1-2-4-9-15/h5-7H,1-4,8-9H2,(H,19,20).
What are the key properties of 3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide?
3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide has a molecular weight of 339.21 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyanocycloheptyl)-2-fluorobenzamide is sourced from PubChem (CID 106547595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).