1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide

C5H7F6NO4S2 — CID 88977018

IUPAC1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F6NO4S2/c1-2-3-12(17(13,14)4(6,7)8)18(15,16)5(9,10)11/h2-3H2,1H3
InChIKeySNRCVPGBOKTCCM-UHFFFAOYSA-N
MW323.24 g/mol
LogP1.40
Rot. Bonds4

About 1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 88977018) has the molecular formula C5H7F6NO4S2 and a molecular weight of 323.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID88977018
Molecular FormulaC5H7F6NO4S2
Molecular Weight323.24 g/mol
Exact Mass322.97
IUPAC Name1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F6NO4S2/c1-2-3-12(17(13,14)4(6,7)8)18(15,16)5(9,10)11/h2-3H2,1H3
InChIKeySNRCVPGBOKTCCM-UHFFFAOYSA-N
XLogP1.40
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 58152795
1,1,1-trifluoro-N-(2-methylpropyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87353297
N-butyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 312736
N-ethyl-1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)ethanesulfonamide
CID 58152789
Propyl(trifluoromethylsulfonyl)azanide
CID 58427689
1,1,1-trifluoro-N-propan-2-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87353247
N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606279
1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606284
N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide
CID 126608040
N-[1-[bis(trifluoromethylsulfonyl)amino]propyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 141333245
1,1,1-trifluoro-N-pentan-2-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 156348055
1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 167528326

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 88977018) is 1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is SNRCVPGBOKTCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F6NO4S2/c1-2-3-12(17(13,14)4(6,7)8)18(15,16)5(9,10)11/h2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 323.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 88977018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).