2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide

C11H18BrF3INO — CID 135001197

IUPAC2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide
SMILESCCCCN(CCCC)C(=O)C(Br)(I)C(F)(F)F
InChIInChI=1S/C11H18BrF3INO/c1-3-5-7-17(8-6-4-2)9(18)10(12,16)11(13,14)15/h3-8H2,1-2H3
InChIKeyARNCEFVQMFSMDT-UHFFFAOYSA-N
MW444.07 g/mol
LogP4.50
Rot. Bonds7

About 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide

2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide (PubChem CID 135001197) has the molecular formula C11H18BrF3INO and a molecular weight of 444.07 g/mol. Its IUPAC name is 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide.

Molecular Properties

Compound Name2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide
PubChem CID135001197
Molecular FormulaC11H18BrF3INO
Molecular Weight444.07 g/mol
Exact Mass442.96
IUPAC Name2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide
SMILESCCCCN(CCCC)C(=O)C(Br)(I)C(F)(F)F
InChIInChI=1S/C11H18BrF3INO/c1-3-5-7-17(8-6-4-2)9(18)10(12,16)11(13,14)15/h3-8H2,1-2H3
InChIKeyARNCEFVQMFSMDT-UHFFFAOYSA-N
XLogP4.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.07
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodopropanamide?
The IUPAC name of 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide (CID 135001197) is 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide.
What is the SMILES notation for 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide?
The canonical SMILES for 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide is CCCCN(CCCC)C(=O)C(Br)(I)C(F)(F)F.
What is the InChIKey of 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide?
The InChIKey is ARNCEFVQMFSMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrF3INO/c1-3-5-7-17(8-6-4-2)9(18)10(12,16)11(13,14)15/h3-8H2,1-2H3.
What are the key properties of 2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide?
2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-iodopropanamide has a molecular weight of 444.07 g/mol, XLogP of 4.50, 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-iodopropanamide is sourced from PubChem (CID 135001197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).