5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide

C13H14BrFN2O — CID 114014772

IUPAC5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide
SMILESCc1c(F)cc(C#N)cc1NC(=O)CCCCBr
InChIInChI=1S/C13H14BrFN2O/c1-9-11(15)6-10(8-16)7-12(9)17-13(18)4-2-3-5-14/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyUZHUYEWHGSSKAW-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.51
Rot. Bonds5

About 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide

5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide (PubChem CID 114014772) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide.

Molecular Properties

Compound Name5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide
PubChem CID114014772
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide
SMILESCc1c(F)cc(C#N)cc1NC(=O)CCCCBr
InChIInChI=1S/C13H14BrFN2O/c1-9-11(15)6-10(8-16)7-12(9)17-13(18)4-2-3-5-14/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyUZHUYEWHGSSKAW-UHFFFAOYSA-N
XLogP3.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-N-(5-cyano-3-fluoro-2-methylphenyl)hexanamide
CID 43712227
N-(5-cyano-3-fluoro-2-methylphenyl)-4-hydroxypentanamide
CID 79200626
N-(5-cyano-3-fluoro-2-methylphenyl)-3-(cyclopropylamino)propanamide
CID 54925369
3-amino-N-(5-cyano-3-fluoro-2-methylphenyl)butanamide
CID 60841231
2-[2-(5-cyano-3-fluoro-2-methylanilino)-2-oxoethoxy]acetic acid
CID 61327661
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
N-(5-cyano-3-fluoro-2-methylphenyl)-3-(ethylamino)butanamide
CID 62838481
1-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)methanesulfonamide
CID 83083739
3-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-4-methylbenzamide
CID 79489943
2-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)-5-methylbenzamide
CID 81008344
5-bromo-N-(2,5-difluorophenyl)pentanamide
CID 103601723
5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pyridine-3-carboxamide
CID 60795117

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide?
The IUPAC name of 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide (CID 114014772) is 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide.
What is the SMILES notation for 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide?
The canonical SMILES for 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide is Cc1c(F)cc(C#N)cc1NC(=O)CCCCBr.
What is the InChIKey of 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide?
The InChIKey is UZHUYEWHGSSKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-9-11(15)6-10(8-16)7-12(9)17-13(18)4-2-3-5-14/h6-7H,2-5H2,1H3,(H,17,18).
What are the key properties of 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide?
5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide has a molecular weight of 313.17 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-cyano-3-fluoro-2-methylphenyl)pentanamide is sourced from PubChem (CID 114014772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).