1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide

C9H18F3NO2S — CID 102913073

IUPAC1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide
SMILESCC(C)C(CNS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3NO2S/c1-6(2)8(7(3)4)5-13-16(14,15)9(10,11)12/h6-8,13H,5H2,1-4H3
InChIKeyPBTMEQCLDHLDBL-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.35
Rot. Bonds5

About 1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide

1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide (PubChem CID 102913073) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide
PubChem CID102913073
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide
SMILESCC(C)C(CNS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3NO2S/c1-6(2)8(7(3)4)5-13-16(14,15)9(10,11)12/h6-8,13H,5H2,1-4H3
InChIKeyPBTMEQCLDHLDBL-UHFFFAOYSA-N
XLogP2.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-Trifluoro-N-(2-methylbutyl)methanesulfonamide
CID 72183447
1,1,1-trifluoro-N-[(2-propylcyclopentyl)methyl]methanesulfonamide
CID 23541518
N-(3,3-dimethyl-2-propan-2-ylbutyl)-1,1-difluoroethanesulfonamide
CID 58124376
2,3-Dimethylpentan-2-amine;trifluoromethanesulfonamide
CID 87673945
1,1,1-Trifluoro-N-isopentylmethanesulfonamide
CID 118301710
N-(5-amino-3,3-difluoro-4-methyl-2-propan-2-ylpentyl)methanesulfonamide
CID 139357605
N-(2-ethyl-2,3-dimethylbutyl)-1,1,1-trifluoromethanesulfonamide
CID 163926699
N-(2-ethyl-2-methylbutyl)-1,1,1-trifluoromethanesulfonamide
CID 164021219
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-ethyl-3-(trifluoromethyl)pentane-3-sulfonamide
CID 169979871
N-[2,2-dimethyl-4-(trifluoromethyl)hexan-3-yl]methanesulfonamide
CID 177280010

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide (CID 102913073) is 1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide is CC(C)C(CNS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of 1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide?
The InChIKey is PBTMEQCLDHLDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-6(2)8(7(3)4)5-13-16(14,15)9(10,11)12/h6-8,13H,5H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide?
1,1,1-trifluoro-N-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide has a molecular weight of 261.31 g/mol, XLogP of 2.35, 5 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-(3-methyl-2-propan-2-ylbutyl)methanesulfonamide is sourced from PubChem (CID 102913073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).