N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide

C10H17F6NO2S — CID 177280038

IUPACN-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC(C(NS(=O)(=O)C(F)(F)F)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H17F6NO2S/c1-5-6(9(11,12)13)7(8(2,3)4)17-20(18,19)10(14,15)16/h6-7,17H,5H2,1-4H3
InChIKeyHCXZUFZMXUYGPZ-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.43
Rot. Bonds4

About N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide

N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 177280038) has the molecular formula C10H17F6NO2S and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID177280038
Molecular FormulaC10H17F6NO2S
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC NameN-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC(C(NS(=O)(=O)C(F)(F)F)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H17F6NO2S/c1-5-6(9(11,12)13)7(8(2,3)4)17-20(18,19)10(14,15)16/h6-7,17H,5H2,1-4H3
InChIKeyHCXZUFZMXUYGPZ-UHFFFAOYSA-N
XLogP3.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R,R) N-(1-tert-Butyl-3,3-dimethyl-2-trifluoromethanesulfonylamino-butyl)-C,C,C-trifluoro-methanesulfonamide
CID 139189975
N-(3,3-dimethyl-2-propan-2-ylbutyl)-1,1-difluoroethanesulfonamide
CID 58124376
N-(2-ethyl-2,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide
CID 163926699
ethane;1,1,1-trifluoro-N-[3-(trifluoromethyl)pentan-2-yl]methanesulfonamide
CID 165393883
ethane;N-[3-(trifluoromethyl)pentan-2-yl]methanesulfonamide
CID 165393913
N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]methanesulfonamide
CID 177280010
1,1,1-trifluoro-N-(2,2,4,4-tetramethylpentan-3-yl)methanesulfonamide
CID 177280021
1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide
CID 177280051
N-(2-Ethylhexyl)trifluoromethanesulfonamide
CID 101696867
1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide
CID 102913073
N-(3,3-dimethylcyclopentyl)-1,1,1-trifluoromethanesulfonamide
CID 114545440
1,1,1-trifluoro-N-(5-methylhexan-2-yl)methanesulfonamide
CID 117063801

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide (CID 177280038) is N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide is CCC(C(NS(=O)(=O)C(F)(F)F)C(C)(C)C)C(F)(F)F.
What is the InChIKey of N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is HCXZUFZMXUYGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F6NO2S/c1-5-6(9(11,12)13)7(8(2,3)4)17-20(18,19)10(14,15)16/h6-7,17H,5H2,1-4H3.
What are the key properties of N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide?
N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 329.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 177280038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).