2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide

C13H15BrF3NO2 — CID 115491577

IUPAC2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCCC(F)(F)F)c1
InChIInChI=1S/C13H15BrF3NO2/c1-20-9-4-5-11(14)10(8-9)12(19)18-7-3-2-6-13(15,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyNMKYHTFSSAPIIU-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.92
Rot. Bonds6

About 2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide

2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide (PubChem CID 115491577) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
PubChem CID115491577
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCCC(F)(F)F)c1
InChIInChI=1S/C13H15BrF3NO2/c1-20-9-4-5-11(14)10(8-9)12(19)18-7-3-2-6-13(15,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyNMKYHTFSSAPIIU-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 115514769
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CID 107847455
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
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CID 24706938
2-bromo-N-(3-cyclopropylpropyl)-5-methoxybenzamide
CID 113238439
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
2-bromo-5-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 27774139
2-bromo-5-methoxy-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 102685066
2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
CID 114147401
2-bromo-N-[3-(tert-butylamino)-3-oxopropyl]-5-methoxybenzamide
CID 115609106

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide?
The IUPAC name of 2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide (CID 115491577) is 2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide.
What is the SMILES notation for 2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide?
The canonical SMILES for 2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide is COc1ccc(Br)c(C(=O)NCCCCC(F)(F)F)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide?
The InChIKey is NMKYHTFSSAPIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-20-9-4-5-11(14)10(8-9)12(19)18-7-3-2-6-13(15,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,18,19).
What are the key properties of 2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide?
2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide has a molecular weight of 354.17 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide is sourced from PubChem (CID 115491577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).