1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide

C9H18F3NO2S — CID 177280051

IUPAC1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide
SMILESCC(C)C(NS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H18F3NO2S/c1-6(2)7(8(3,4)5)13-16(14,15)9(10,11)12/h6-7,13H,1-5H3
InChIKeyYBSANENHXUZKEU-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.50
Rot. Bonds3

About 1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide

1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide (PubChem CID 177280051) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide
PubChem CID177280051
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide
SMILESCC(C)C(NS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H18F3NO2S/c1-6(2)7(8(3,4)5)13-16(14,15)9(10,11)12/h6-7,13H,1-5H3
InChIKeyYBSANENHXUZKEU-UHFFFAOYSA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-N-(3-methylbutan-2-yl)methanesulfonamide
CID 101913204
N-[(2R)-3,3-dimethylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 176436279
1,1,1-trifluoro-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide
CID 176436281
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
N-(3,3-dimethylbutan-2-yl)-1,1,1-trifluoromethanesulfonamide;ethane
CID 165393849
ethane;1,1,1-trifluoro-N-[3-(trifluoromethyl)pentan-2-yl]methanesulfonamide
CID 165393883
ethane;1,1,1-trifluoro-N-(3-methylbutan-2-yl)methanesulfonamide
CID 165393903
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
N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 177280038

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide (CID 177280051) is 1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide is CC(C)C(NS(=O)(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide?
The InChIKey is YBSANENHXUZKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-6(2)7(8(3,4)5)13-16(14,15)9(10,11)12/h6-7,13H,1-5H3.
What are the key properties of 1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide?
1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide has a molecular weight of 261.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(2,2,4-trimethylpentan-3-yl)methanesulfonamide is sourced from PubChem (CID 177280051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).