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

C11H18BrClF3NO — CID 102177350

IUPAC2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide
SMILESCCCCN(CCCC)C(=O)C(Cl)(Br)C(F)(F)F
InChIInChI=1S/C11H18BrClF3NO/c1-3-5-7-17(8-6-4-2)9(18)10(12,13)11(14,15)16/h3-8H2,1-2H3
InChIKeyXYRMTVFJSNTNSD-UHFFFAOYSA-N
MW352.62 g/mol
LogP4.31
Rot. Bonds7

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

2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide (PubChem CID 102177350) has the molecular formula C11H18BrClF3NO and a molecular weight of 352.62 g/mol. Its IUPAC name is 2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide
PubChem CID102177350
Molecular FormulaC11H18BrClF3NO
Molecular Weight352.62 g/mol
Exact Mass351.02
IUPAC Name2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide
SMILESCCCCN(CCCC)C(=O)C(Cl)(Br)C(F)(F)F
InChIInChI=1S/C11H18BrClF3NO/c1-3-5-7-17(8-6-4-2)9(18)10(12,13)11(14,15)16/h3-8H2,1-2H3
InChIKeyXYRMTVFJSNTNSD-UHFFFAOYSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibromo-N,N-dibutyl-3,3,3-trifluoropropanamide
CID 11165399
N,N-dibutyl-2,2-dichloro-3,3,3-trifluoropropanamide
CID 102177354
N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide
CID 102177351
2-bromo-N,N-dibutyl-2,3,3,3-tetrafluoropropanamide
CID 11198458
2-bromo-N,N-dibutyl-3,3,3-trifluoropropanamide
CID 12015708
2-bromo-N,N-dibutyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 71672456
N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 71672614
2-bromo-N-butyl-N-(2,2,2-trifluoroethyl)propanamide
CID 107904389
2-bromo-N-butyl-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 114328175

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide?
The IUPAC name of 2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide (CID 102177350) is 2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide.
What is the SMILES notation for 2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide?
The canonical SMILES for 2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide is CCCCN(CCCC)C(=O)C(Cl)(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide?
The InChIKey is XYRMTVFJSNTNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrClF3NO/c1-3-5-7-17(8-6-4-2)9(18)10(12,13)11(14,15)16/h3-8H2,1-2H3.
What are the key properties of 2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide?
2-bromo-N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide has a molecular weight of 352.62 g/mol, XLogP of 4.31, 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-2-chloro-3,3,3-trifluoropropanamide is sourced from PubChem (CID 102177350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).