3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide

C19H17BrF4INO — CID 143430793

IUPAC3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(CC(CCI)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17BrF4INO/c1-26(11-13(6-7-25)12-2-4-17(21)5-3-12)18(27)14-8-15(19(22,23)24)10-16(20)9-14/h2-5,8-10,13H,6-7,11H2,1H3
InChIKeyCFIUJVMYMFTKRB-UHFFFAOYSA-N
MW558.15 g/mol
LogP6.29
Rot. Bonds6

About 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide

3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 143430793) has the molecular formula C19H17BrF4INO and a molecular weight of 558.15 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID143430793
Molecular FormulaC19H17BrF4INO
Molecular Weight558.15 g/mol
Exact Mass556.95
IUPAC Name3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(CC(CCI)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17BrF4INO/c1-26(11-13(6-7-25)12-2-4-17(21)5-3-12)18(27)14-8-15(19(22,23)24)10-16(20)9-14/h2-5,8-10,13H,6-7,11H2,1H3
InChIKeyCFIUJVMYMFTKRB-UHFFFAOYSA-N
XLogP6.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.15
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide (CID 143430793) is 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide is CN(CC(CCI)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is CFIUJVMYMFTKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF4INO/c1-26(11-13(6-7-25)12-2-4-17(21)5-3-12)18(27)14-8-15(19(22,23)24)10-16(20)9-14/h2-5,8-10,13H,6-7,11H2,1H3.
What are the key properties of 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide?
3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 558.15 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 143430793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).