N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C9H12BrF6NO — CID 103311083

IUPACN-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(C)(CCBr)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12BrF6NO/c1-7(2,3-4-10)17-6(18)5(8(11,12)13)9(14,15)16/h5H,3-4H2,1-2H3,(H,17,18)
InChIKeyNJHURRFQMBJHOV-UHFFFAOYSA-N
MW344.09 g/mol
LogP3.41
Rot. Bonds4

About N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103311083) has the molecular formula C9H12BrF6NO and a molecular weight of 344.09 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103311083
Molecular FormulaC9H12BrF6NO
Molecular Weight344.09 g/mol
Exact Mass343.00
IUPAC NameN-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(C)(CCBr)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12BrF6NO/c1-7(2,3-4-10)17-6(18)5(8(11,12)13)9(14,15)16/h5H,3-4H2,1-2H3,(H,17,18)
InChIKeyNJHURRFQMBJHOV-UHFFFAOYSA-N
XLogP3.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.09
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103311083) is N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CC(C)(CCBr)NC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is NJHURRFQMBJHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF6NO/c1-7(2,3-4-10)17-6(18)5(8(11,12)13)9(14,15)16/h5H,3-4H2,1-2H3,(H,17,18).
What are the key properties of N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 344.09 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103311083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).