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

C9H18F3NO2S — CID 117063866

IUPAC1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-7(2,3)6-8(4,5)13-16(14,15)9(10,11)12/h13H,6H2,1-5H3
InChIKeyAQMYEMSGGQDNBF-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.64
Rot. Bonds3

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

1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide (PubChem CID 117063866) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
PubChem CID117063866
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-7(2,3)6-8(4,5)13-16(14,15)9(10,11)12/h13H,6H2,1-5H3
InChIKeyAQMYEMSGGQDNBF-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,5-dimethylhexan-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 125475152
N-(2,4-dimethylpentan-2-yl)-1,1,1-trifluoromethanesulfonamide
CID 177855037
3-Ethylpentan-3-ylazanium;trifluoromethanesulfonate
CID 22715218
2,3-Dimethylpentan-2-amine;trifluoromethanesulfonamide
CID 87673945
N-(1,1,3,3-tetramethyl-butyl)-methanesulfonamide
CID 19681856
2-methyl-N-(2,4,4-trimethylpentan-2-yl)propane-2-sulfonamide
CID 146435354

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide (CID 117063866) is 1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide is CC(C)(C)CC(C)(C)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?
The InChIKey is AQMYEMSGGQDNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-7(2,3)6-8(4,5)13-16(14,15)9(10,11)12/h13H,6H2,1-5H3.
What are the key properties of 1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?
1,1,1-trifluoro-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide has a molecular weight of 261.31 g/mol, XLogP of 2.64, 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-(2,4,4-trimethylpentan-2-yl)methanesulfonamide is sourced from PubChem (CID 117063866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).