N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide

C13H13BrFNO2 — CID 122153046

IUPACN-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide
SMILESC#CCCCC(=O)Nc1cc(Br)c(F)cc1OC
InChIInChI=1S/C13H13BrFNO2/c1-3-4-5-6-13(17)16-11-7-9(14)10(15)8-12(11)18-2/h1,7-8H,4-6H2,2H3,(H,16,17)
InChIKeyHMCPGFAZFFWRFB-UHFFFAOYSA-N
MW314.15 g/mol
LogP3.34
Rot. Bonds5

About N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide

N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide (PubChem CID 122153046) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide
PubChem CID122153046
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC NameN-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide
SMILESC#CCCCC(=O)Nc1cc(Br)c(F)cc1OC
InChIInChI=1S/C13H13BrFNO2/c1-3-4-5-6-13(17)16-11-7-9(14)10(15)8-12(11)18-2/h1,7-8H,4-6H2,2H3,(H,16,17)
InChIKeyHMCPGFAZFFWRFB-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide?
The IUPAC name of N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide (CID 122153046) is N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide is C#CCCCC(=O)Nc1cc(Br)c(F)cc1OC.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide?
The InChIKey is HMCPGFAZFFWRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-3-4-5-6-13(17)16-11-7-9(14)10(15)8-12(11)18-2/h1,7-8H,4-6H2,2H3,(H,16,17).
What are the key properties of N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide?
N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide has a molecular weight of 314.15 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methoxyphenyl)hex-5-ynamide is sourced from PubChem (CID 122153046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).