2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide

C11H19BrF3NO — CID 12015708

IUPAC2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide
SMILESCCCCN(CCCC)C(=O)C(Br)C(F)(F)F
InChIInChI=1S/C11H19BrF3NO/c1-3-5-7-16(8-6-4-2)10(17)9(12)11(13,14)15/h9H,3-8H2,1-2H3
InChIKeyBXIRIMLJYDYAAE-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.74
Rot. Bonds7

About 2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide

2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide (PubChem CID 12015708) has the molecular formula C11H19BrF3NO and a molecular weight of 318.18 g/mol. Its IUPAC name is 2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide
PubChem CID12015708
Molecular FormulaC11H19BrF3NO
Molecular Weight318.18 g/mol
Exact Mass317.06
IUPAC Name2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide
SMILESCCCCN(CCCC)C(=O)C(Br)C(F)(F)F
InChIInChI=1S/C11H19BrF3NO/c1-3-5-7-16(8-6-4-2)10(17)9(12)11(13,14)15/h9H,3-8H2,1-2H3
InChIKeyBXIRIMLJYDYAAE-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.74
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-trifluoropropanamide?
The IUPAC name of 2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide (CID 12015708) is 2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide.
What is the SMILES notation for 2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide?
The canonical SMILES for 2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide is CCCCN(CCCC)C(=O)C(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide?
The InChIKey is BXIRIMLJYDYAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO/c1-3-5-7-16(8-6-4-2)10(17)9(12)11(13,14)15/h9H,3-8H2,1-2H3.
What are the key properties of 2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide?
2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide has a molecular weight of 318.18 g/mol, XLogP of 3.74, 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-trifluoropropanamide is sourced from PubChem (CID 12015708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).