1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide

C12H22F6N2O4S2 — CID 139189975

IUPAC1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide
SMILESCC(C)(C)[C@@H](NS(=O)(=O)C(F)(F)F)[C@H](NS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H22F6N2O4S2/c1-9(2,3)7(19-25(21,22)11(13,14)15)8(10(4,5)6)20-26(23,24)12(16,17)18/h7-8,19-20H,1-6H3/t7-,8-/m0/s1
InChIKeyXBLCQDILOPTSBT-YUMQZZPRSA-N
MW436.44 g/mol
LogP2.69
Rot. Bonds5

About 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide

1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide (PubChem CID 139189975) has the molecular formula C12H22F6N2O4S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide
PubChem CID139189975
Molecular FormulaC12H22F6N2O4S2
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Name1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide
SMILESCC(C)(C)[C@@H](NS(=O)(=O)C(F)(F)F)[C@H](NS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H22F6N2O4S2/c1-9(2,3)7(19-25(21,22)11(13,14)15)8(10(4,5)6)20-26(23,24)12(16,17)18/h7-8,19-20H,1-6H3/t7-,8-/m0/s1
InChIKeyXBLCQDILOPTSBT-YUMQZZPRSA-N
XLogP2.69
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide with MolForge

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Related Compounds

N,N'-(2-methylpentane-1,2-diyl)bis(trifluoromethanesulfonamide)
CID 129742758
1,1,1-trifluoro-N-[5-methyl-6-(trifluoromethylsulfonylamino)hexyl]methanesulfonamide
CID 167003100
N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 177280038
3,3-dimethylbutan-2-ylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 60160641
N-(2-amino-4,4-dimethylpentyl)-1,1-difluoromethanesulfonamide
CID 107158982
Bis(trifluoromethylsulfonyl)azanide;3,3-dimethylbutylazanium
CID 158181823
Bis(trifluoromethylsulfonyl)azanide;3,3-dimethylbutane-1,1-diamine
CID 159965982
3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171925526
3,3-dimethylbutan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171929469

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide (CID 139189975) is 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide is CC(C)(C)[C@@H](NS(=O)(=O)C(F)(F)F)[C@H](NS(=O)(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide?
The InChIKey is XBLCQDILOPTSBT-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22F6N2O4S2/c1-9(2,3)7(19-25(21,22)11(13,14)15)8(10(4,5)6)20-26(23,24)12(16,17)18/h7-8,19-20H,1-6H3/t7-,8-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide?
1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide has a molecular weight of 436.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(3R,4R)-2,2,5,5-tetramethyl-4-(trifluoromethylsulfonylamino)hexan-3-yl]methanesulfonamide is sourced from PubChem (CID 139189975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).