N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide

C10H19ClF3NO2S — CID 83058535

IUPACN-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19ClF3NO2S/c1-2-3-7-15(8-6-11)18(16,17)9-4-5-10(12,13)14/h2-9H2,1H3
InChIKeySCGXGWOYMIFZFI-UHFFFAOYSA-N
MW309.78 g/mol
LogP3.00
Rot. Bonds9

About N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide

N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058535) has the molecular formula C10H19ClF3NO2S and a molecular weight of 309.78 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058535
Molecular FormulaC10H19ClF3NO2S
Molecular Weight309.78 g/mol
Exact Mass309.08
IUPAC NameN-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H19ClF3NO2S/c1-2-3-7-15(8-6-11)18(16,17)9-4-5-10(12,13)14/h2-9H2,1H3
InChIKeySCGXGWOYMIFZFI-UHFFFAOYSA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methyl-pentanesulfonamide
CID 19711032
N,N-dibutyl-2,2,2-trifluoroethanesulfonamide
CID 89281446
N-butyl-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
CID 89281508
N-butyl-2,2,2-trifluoro-N-propylethanesulfonamide
CID 89281546
N,N-dibutyl-3,3,3-trifluoropropane-1-sulfonamide
CID 89281547
N-butyl-3,3,3-trifluoro-N-propylpropane-1-sulfonamide
CID 89281551
N,N-dibutyl-4,4,4-trifluorobutane-1-sulfonamide
CID 89281588
3-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 54877244
N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 54877348
3-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 54877383
3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 60959194
3-chloro-N-propyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 60960122

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058535) is N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide is CCCCN(CCCl)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is SCGXGWOYMIFZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClF3NO2S/c1-2-3-7-15(8-6-11)18(16,17)9-4-5-10(12,13)14/h2-9H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 309.78 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).