4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide

C14H16Br2F3NO — CID 114315241

IUPAC4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
SMILESCCC(CC)(CBr)NC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H16Br2F3NO/c1-3-13(4-2,8-15)20-12(21)9-5-6-11(16)10(7-9)14(17,18)19/h5-7H,3-4,8H2,1-2H3,(H,20,21)
InChIKeyYNGYLTPJWLEMBL-UHFFFAOYSA-N
MW431.09 g/mol
LogP5.15
Rot. Bonds5

About 4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide

4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 114315241) has the molecular formula C14H16Br2F3NO and a molecular weight of 431.09 g/mol. Its IUPAC name is 4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID114315241
Molecular FormulaC14H16Br2F3NO
Molecular Weight431.09 g/mol
Exact Mass428.96
IUPAC Name4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
SMILESCCC(CC)(CBr)NC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H16Br2F3NO/c1-3-13(4-2,8-15)20-12(21)9-5-6-11(16)10(7-9)14(17,18)19/h5-7H,3-4,8H2,1-2H3,(H,20,21)
InChIKeyYNGYLTPJWLEMBL-UHFFFAOYSA-N
XLogP5.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.09
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide
CID 107867621
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
3-bromo-N-(3-ethylpentan-3-yl)-4-fluorobenzamide
CID 113244906
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919
N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide
CID 114314492
4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180672
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
CID 114315319
4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
CID 106845802
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
CID 107867926
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
CID 113275847
N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide
CID 113275769
4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 81295658

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide (CID 114315241) is 4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide is CCC(CC)(CBr)NC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is YNGYLTPJWLEMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2F3NO/c1-3-13(4-2,8-15)20-12(21)9-5-6-11(16)10(7-9)14(17,18)19/h5-7H,3-4,8H2,1-2H3,(H,20,21).
What are the key properties of 4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide?
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 431.09 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 114315241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).