N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide

C7H10F3NO2S — CID 134987468

IUPACN-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide
SMILESC#CN(CCCC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c1-3-5-6-11(4-2)14(12,13)7(8,9)10/h2H,3,5-6H2,1H3
InChIKeyYJYVCAIIIHUIDS-UHFFFAOYSA-N
MW229.22 g/mol
LogP1.53
Rot. Bonds4

About N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide

N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide (PubChem CID 134987468) has the molecular formula C7H10F3NO2S and a molecular weight of 229.22 g/mol. Its IUPAC name is N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide
PubChem CID134987468
Molecular FormulaC7H10F3NO2S
Molecular Weight229.22 g/mol
Exact Mass229.04
IUPAC NameN-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide
SMILESC#CN(CCCC)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c1-3-5-6-11(4-2)14(12,13)7(8,9)10/h2H,3,5-6H2,1H3
InChIKeyYJYVCAIIIHUIDS-UHFFFAOYSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-1,1,1-trifluoromethanesulfonamide
CID 17752786
N-butyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 63932239
N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 88559723
1,1,1-trifluoro-N-methyl-N-propylmethanesulfonamide
CID 88576214
1,1,1-trifluoro-N-methyl-N-(3-methylbutyl)methanesulfonamide
CID 118301706
1,1,1-trifluoro-N,N-dipropylmethanesulfonamide
CID 125497703
N-(2,2-dimethylpropyl)-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 134368278
N-propyl-N-(trifluoromethyl)methanesulfonamide
CID 172762245
N-butyl-N-ethynylmethanesulfonamide
CID 176428280
N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide
CID 61384586
N-propyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 63932447
N-ethyl-1,1-difluoro-N-prop-2-ynylmethanesulfonamide
CID 78916281

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide (CID 134987468) is N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide is C#CN(CCCC)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide?
The InChIKey is YJYVCAIIIHUIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2S/c1-3-5-6-11(4-2)14(12,13)7(8,9)10/h2H,3,5-6H2,1H3.
What are the key properties of N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide?
N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide has a molecular weight of 229.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethynyl-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 134987468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).