4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide

C13H13BrCl2F3NO — CID 107867621

IUPAC4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrCl2F3NO/c1-2-12(6-15,7-16)20-11(21)8-3-4-10(14)9(5-8)13(17,18)19/h3-5H,2,6-7H2,1H3,(H,20,21)
InChIKeyYBJCAWONKUFLFL-UHFFFAOYSA-N
MW407.06 g/mol
LogP4.82
Rot. Bonds5

About 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide

4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 107867621) has the molecular formula C13H13BrCl2F3NO and a molecular weight of 407.06 g/mol. Its IUPAC name is 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID107867621
Molecular FormulaC13H13BrCl2F3NO
Molecular Weight407.06 g/mol
Exact Mass404.95
IUPAC Name4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrCl2F3NO/c1-2-12(6-15,7-16)20-11(21)8-3-4-10(14)9(5-8)13(17,18)19/h3-5H,2,6-7H2,1H3,(H,20,21)
InChIKeyYBJCAWONKUFLFL-UHFFFAOYSA-N
XLogP4.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 54.82
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-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
3-bromo-N-(3-ethylpentan-3-yl)-4-fluorobenzamide
CID 113244906
4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 81295658
4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide
CID 115866905
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
4-bromo-N-(2-ethoxyethyl)-3-(trifluoromethyl)benzamide
CID 81433232
N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide
CID 114304531
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
4-bromo-N-(1-methylcyclopropyl)-3-(trifluoromethyl)benzamide
CID 113264596

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide (CID 107867621) is 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide is CCC(CCl)(CCl)NC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is YBJCAWONKUFLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2F3NO/c1-2-12(6-15,7-16)20-11(21)8-3-4-10(14)9(5-8)13(17,18)19/h3-5H,2,6-7H2,1H3,(H,20,21).
What are the key properties of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide?
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 407.06 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 107867621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).