3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide

C19H16BrF6NO2 — CID 163265596

IUPAC3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(Br)c(F)c1C(=O)NCC(F)(F)C(C)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16BrF6NO2/c1-10-3-8-13(20)15(21)14(10)16(28)27-9-18(22,23)17(2,29)11-4-6-12(7-5-11)19(24,25)26/h3-8,29H,9H2,1-2H3,(H,27,28)
InChIKeyXLAAYQSZBJKZTE-UHFFFAOYSA-N
MW484.23 g/mol
LogP5.19
Rot. Bonds5

About 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide

3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide (PubChem CID 163265596) has the molecular formula C19H16BrF6NO2 and a molecular weight of 484.23 g/mol. Its IUPAC name is 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide
PubChem CID163265596
Molecular FormulaC19H16BrF6NO2
Molecular Weight484.23 g/mol
Exact Mass483.03
IUPAC Name3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(Br)c(F)c1C(=O)NCC(F)(F)C(C)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16BrF6NO2/c1-10-3-8-13(20)15(21)14(10)16(28)27-9-18(22,23)17(2,29)11-4-6-12(7-5-11)19(24,25)26/h3-8,29H,9H2,1-2H3,(H,27,28)
InChIKeyXLAAYQSZBJKZTE-UHFFFAOYSA-N
XLogP5.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.23
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide 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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-2,2-difluoro-3-hydroxybutyl]-2-fluoro-6-methylbenzamide
CID 166595547
2-bromo-N-(2,2-dimethylbutyl)-5-(trifluoromethyl)benzamide
CID 103461931
(3-bromo-2,6-difluorophenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106944264
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
4-(ethylamino)-3,3-difluoro-2-(4-fluorophenyl)butan-2-ol
CID 163265601
N-(2-ethyl-2-hydroxybutyl)-4-(trifluoromethyl)benzamide
CID 65112295
3-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 106548063
2-(4-bromo-3-methylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109009815
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429129
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide
CID 163265679

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide?
The IUPAC name of 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide (CID 163265596) is 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide is Cc1ccc(Br)c(F)c1C(=O)NCC(F)(F)C(C)(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide?
The InChIKey is XLAAYQSZBJKZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF6NO2/c1-10-3-8-13(20)15(21)14(10)16(28)27-9-18(22,23)17(2,29)11-4-6-12(7-5-11)19(24,25)26/h3-8,29H,9H2,1-2H3,(H,27,28).
What are the key properties of 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide?
3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide has a molecular weight of 484.23 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide is sourced from PubChem (CID 163265596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).