4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide

C12H12Br2F3NO — CID 83180672

IUPAC4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCC(CCBr)NC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12Br2F3NO/c1-7(4-5-13)18-11(19)8-2-3-10(14)9(6-8)12(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyAAKOSYHKMBPVFJ-UHFFFAOYSA-N
MW403.04 g/mol
LogP4.37
Rot. Bonds4

About 4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide

4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 83180672) has the molecular formula C12H12Br2F3NO and a molecular weight of 403.04 g/mol. Its IUPAC name is 4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID83180672
Molecular FormulaC12H12Br2F3NO
Molecular Weight403.04 g/mol
Exact Mass400.92
IUPAC Name4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCC(CCBr)NC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12Br2F3NO/c1-7(4-5-13)18-11(19)8-2-3-10(14)9(6-8)12(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,18,19)
InChIKeyAAKOSYHKMBPVFJ-UHFFFAOYSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.04
LogP ≤ 54.37
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-ethoxypropan-2-yl)-3-(trifluoromethyl)benzamide
CID 81448376
N-(1-amino-1-oxopropan-2-yl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81448480
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 81449651
N-(4-bromobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 83178455
4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
CID 106845802
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
4-bromo-N-(1-methylcyclopropyl)-3-(trifluoromethyl)benzamide
CID 113264596
N-(4-bromobutan-2-yl)-4-methylbenzamide
CID 83180516
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
4-amino-N-hexan-2-yl-3-(trifluoromethyl)benzamide
CID 62199911
4-amino-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)benzamide
CID 62155637

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide (CID 83180672) is 4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide is CC(CCBr)NC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is AAKOSYHKMBPVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F3NO/c1-7(4-5-13)18-11(19)8-2-3-10(14)9(6-8)12(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,18,19).
What are the key properties of 4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide?
4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 403.04 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 83180672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).