N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C9H12BrF6NO — CID 103311077

IUPACN-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(C)C(Br)CNC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12BrF6NO/c1-4(2)5(10)3-17-7(18)6(8(11,12)13)9(14,15)16/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyHLCQONGTIYRTQI-UHFFFAOYSA-N
MW344.09 g/mol
LogP3.26
Rot. Bonds4

About N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103311077) has the molecular formula C9H12BrF6NO and a molecular weight of 344.09 g/mol. Its IUPAC name is N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103311077
Molecular FormulaC9H12BrF6NO
Molecular Weight344.09 g/mol
Exact Mass343.00
IUPAC NameN-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(C)C(Br)CNC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12BrF6NO/c1-4(2)5(10)3-17-7(18)6(8(11,12)13)9(14,15)16/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyHLCQONGTIYRTQI-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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

3,3,3-trifluoro-N-(2-fluoro-2-methylpropyl)-2-(trifluoromethyl)propanamide
CID 23235143
N-butyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 2748453
N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 106245359
2-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]pentanoic acid
CID 103309212
N-(2-chloro-3-methoxypropyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311002
N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311032
3,3,3-trifluoro-N-(6-hydroxyhexyl)-2-(trifluoromethyl)propanamide
CID 107844083
3,3,3-trifluoro-N-(2-sulfamoylethyl)-2-(trifluoromethyl)propanamide
CID 103310839
N-butan-2-yl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 2748455
N-[(2S)-butan-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 7039939
ethane;3,3,3-trifluoro-2-methyl-N-(2-methylpropyl)propanamide
CID 164555835
N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311024

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103311077) is N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CC(C)C(Br)CNC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is HLCQONGTIYRTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF6NO/c1-4(2)5(10)3-17-7(18)6(8(11,12)13)9(14,15)16/h4-6H,3H2,1-2H3,(H,17,18).
What are the key properties of N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 344.09 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103311077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).