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

C12H18BrF6NO — CID 71672456

IUPAC2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCCCCN(CCCC)C(=O)C(Br)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18BrF6NO/c1-3-5-7-20(8-6-4-2)9(21)10(13,11(14,15)16)12(17,18)19/h3-8H2,1-2H3
InChIKeyXYZQSEQYTVWIMH-UHFFFAOYSA-N
MW386.17 g/mol
LogP4.67
Rot. Bonds7

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

2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 71672456) has the molecular formula C12H18BrF6NO and a molecular weight of 386.17 g/mol. Its IUPAC name is 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID71672456
Molecular FormulaC12H18BrF6NO
Molecular Weight386.17 g/mol
Exact Mass385.05
IUPAC Name2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCCCCN(CCCC)C(=O)C(Br)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18BrF6NO/c1-3-5-7-20(8-6-4-2)9(21)10(13,11(14,15)16)12(17,18)19/h3-8H2,1-2H3
InChIKeyXYZQSEQYTVWIMH-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 54.67
H-Bond Donors ≤ 50
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 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 71672456) is 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CCCCN(CCCC)C(=O)C(Br)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is XYZQSEQYTVWIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF6NO/c1-3-5-7-20(8-6-4-2)9(21)10(13,11(14,15)16)12(17,18)19/h3-8H2,1-2H3.
What are the key properties of 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 386.17 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 71672456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).