N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide

C13H14BrF4NO — CID 114314327

IUPACN-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCCC(C)(CBr)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H14BrF4NO/c1-3-12(2,7-14)19-11(20)9-6-8(13(16,17)18)4-5-10(9)15/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyBNGFBYUFQONBJP-UHFFFAOYSA-N
MW356.16 g/mol
LogP4.14
Rot. Bonds4

About N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide

N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 114314327) has the molecular formula C13H14BrF4NO and a molecular weight of 356.16 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID114314327
Molecular FormulaC13H14BrF4NO
Molecular Weight356.16 g/mol
Exact Mass355.02
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCCC(C)(CBr)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H14BrF4NO/c1-3-12(2,7-14)19-11(20)9-6-8(13(16,17)18)4-5-10(9)15/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyBNGFBYUFQONBJP-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 54.14
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

N-(1-chloro-2-methylpropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 113271226
N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide
CID 114314492
2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 114174609
2-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-5-methylbenzamide
CID 64557392
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
N-(2-amino-2-ethylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 119643636
N-(1-amino-2-methylbutan-2-yl)-2-fluoro-5-methylbenzamide
CID 64551129
N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114314455
5-bromo-N-(1-bromo-2-methylbutan-2-yl)-2-chlorobenzamide
CID 114314430
5-bromo-N-(1-bromo-2-methylbutan-2-yl)-2-hydroxybenzamide
CID 107730428
2-fluoro-N-(2-methoxyethoxy)-5-(trifluoromethyl)benzamide
CID 80712032
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide (CID 114314327) is N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide is CCC(C)(CBr)NC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is BNGFBYUFQONBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF4NO/c1-3-12(2,7-14)19-11(20)9-6-8(13(16,17)18)4-5-10(9)15/h4-6H,3,7H2,1-2H3,(H,19,20).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 356.16 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 114314327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).