N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide

C13H14Br2F3NO2 — CID 107868078

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14Br2F3NO2/c1-2-12(7-14,8-15)19-11(20)9-3-5-10(6-4-9)21-13(16,17)18/h3-6H,2,7-8H2,1H3,(H,19,20)
InChIKeyXHIKPPUOPUJZDN-UHFFFAOYSA-N
MW433.06 g/mol
LogP4.25
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 107868078) has the molecular formula C13H14Br2F3NO2 and a molecular weight of 433.06 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID107868078
Molecular FormulaC13H14Br2F3NO2
Molecular Weight433.06 g/mol
Exact Mass430.93
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14Br2F3NO2/c1-2-12(7-14,8-15)19-11(20)9-3-5-10(6-4-9)21-13(16,17)18/h3-6H,2,7-8H2,1H3,(H,19,20)
InChIKeyXHIKPPUOPUJZDN-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.06
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103602335
N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116629348
N-(1-hydroxy-2-methylbutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 64555572
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
CID 107867926
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
CID 107867903
N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide
CID 113275769
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 103602168
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
CID 107867994
N-[(2R)-1-hydroxybutan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103920258

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide (CID 107868078) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide is CCC(CBr)(CBr)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is XHIKPPUOPUJZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2F3NO2/c1-2-12(7-14,8-15)19-11(20)9-3-5-10(6-4-9)21-13(16,17)18/h3-6H,2,7-8H2,1H3,(H,19,20).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 433.06 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 107868078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).