5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide

C13H12BrF3N2O — CID 107910213

IUPAC5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
SMILESN#Cc1ccc(NC(=O)CCCCBr)cc1C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O/c14-6-2-1-3-12(20)19-10-5-4-9(8-18)11(7-10)13(15,16)17/h4-5,7H,1-3,6H2,(H,19,20)
InChIKeyLZZSILCUNAWPHK-UHFFFAOYSA-N
MW349.15 g/mol
LogP4.08
Rot. Bonds5

About 5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide

5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide (PubChem CID 107910213) has the molecular formula C13H12BrF3N2O and a molecular weight of 349.15 g/mol. Its IUPAC name is 5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
PubChem CID107910213
Molecular FormulaC13H12BrF3N2O
Molecular Weight349.15 g/mol
Exact Mass348.01
IUPAC Name5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
SMILESN#Cc1ccc(NC(=O)CCCCBr)cc1C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O/c14-6-2-1-3-12(20)19-10-5-4-9(8-18)11(7-10)13(15,16)17/h4-5,7H,1-3,6H2,(H,19,20)
InChIKeyLZZSILCUNAWPHK-UHFFFAOYSA-N
XLogP4.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 54.08
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'}

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
5-bromo-N-(3,4-dicyanophenyl)pentanamide
CID 114014947
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
5-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82014244
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of 5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide (CID 107910213) is 5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for 5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for 5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide is N#Cc1ccc(NC(=O)CCCCBr)cc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is LZZSILCUNAWPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O/c14-6-2-1-3-12(20)19-10-5-4-9(8-18)11(7-10)13(15,16)17/h4-5,7H,1-3,6H2,(H,19,20).
What are the key properties of 5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide?
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 349.15 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 107910213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).