N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide

C12H14F3NO2S — CID 10946291

IUPACN-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide
SMILESC/C=C/CN(Cc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-2-3-9-16(19(17,18)12(13,14)15)10-11-7-5-4-6-8-11/h2-8H,9-10H2,1H3/b3-2+
InChIKeyUHCKBPDGWDUMFU-NSCUHMNNSA-N
MW293.31 g/mol
LogP2.91
Rot. Bonds5

About N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide

N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10946291) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10946291
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC NameN-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide
SMILESC/C=C/CN(Cc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-2-3-9-16(19(17,18)12(13,14)15)10-11-7-5-4-6-8-11/h2-8H,9-10H2,1H3/b3-2+
InChIKeyUHCKBPDGWDUMFU-NSCUHMNNSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(trifluoromethylsulfonyl)sulfamoyl fluoride
CID 59403785
N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126640075
1-[benzyl-[(E)-but-2-enyl]amino]butan-2-ol
CID 13219301
3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60948432
N-benzyl-N-ethylethenesulfonamide
CID 130543897
benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
CID 11035557
N-[3-[benzyl-[(E)-but-2-enyl]amino]-2,2-dimethylpropylidene]hydroxylamine
CID 23239396
2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile
CID 15383614
N-benzyl-N-(2-hydroxyethyl)methanesulfonamide
CID 3329134
N-benzyl-1,1,1-trifluoro-N-hex-3-yn-2-ylmethanesulfonamide
CID 10870888
sodium N,N-dibenzylsulfamate
CID 141380855
N,N-dibenzylbut-2-enamide
CID 71340814

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide (CID 10946291) is N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide is C/C=C/CN(Cc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is UHCKBPDGWDUMFU-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-2-3-9-16(19(17,18)12(13,14)15)10-11-7-5-4-6-8-11/h2-8H,9-10H2,1H3/b3-2+.
What are the key properties of N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide?
N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 293.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-but-2-enyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10946291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).