N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide

C11H21BrF3NO2S — CID 114145887

IUPACN-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCCC(CCBr)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H21BrF3NO2S/c1-2-4-10(5-7-12)9-16-19(17,18)8-3-6-11(13,14)15/h10,16H,2-9H2,1H3
InChIKeyYAAMQJWPFMUHCQ-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.45
Rot. Bonds10

About N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 114145887) has the molecular formula C11H21BrF3NO2S and a molecular weight of 368.26 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID114145887
Molecular FormulaC11H21BrF3NO2S
Molecular Weight368.26 g/mol
Exact Mass367.04
IUPAC NameN-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCCC(CCBr)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H21BrF3NO2S/c1-2-4-10(5-7-12)9-16-19(17,18)8-3-6-11(13,14)15/h10,16H,2-9H2,1H3
InChIKeyYAAMQJWPFMUHCQ-UHFFFAOYSA-N
XLogP3.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-bromo-2-fluorocyclopropyl)butyl]ethanesulfonamide
CID 177901846
N-[(2-bromocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058116
N-(4-bromo-2-ethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058544
N-(2-bromo-2-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058670
N-(4-bromo-2-methylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058816
N-[[1-(bromomethyl)cyclopentyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058817
N-[[2-(bromomethyl)cyclopentyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83058945
N-[[2-(bromomethyl)cyclohexyl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83059123
N-[(2-bromocyclopentyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83060154
N-(1-bromo-4-methylpentan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83060156
N-[2-(2-aminoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 106116361
N-[2-(2-bromoethyl)pentyl]-1,1-difluoromethanesulfonamide
CID 106118369

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 114145887) is N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide is CCCC(CCBr)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is YAAMQJWPFMUHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrF3NO2S/c1-2-4-10(5-7-12)9-16-19(17,18)8-3-6-11(13,14)15/h10,16H,2-9H2,1H3.
What are the key properties of N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 368.26 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 114145887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).