N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide

C12H22F3NO3S — CID 78883989

IUPACN-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)CS(=O)(=O)CC(C)C
InChIInChI=1S/C12H22F3NO3S/c1-4-5-6-16(9-12(13,14)15)11(17)8-20(18,19)7-10(2)3/h10H,4-9H2,1-3H3
InChIKeyWYHQXNHWIXQJNK-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.25
Rot. Bonds8

About N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide

N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 78883989) has the molecular formula C12H22F3NO3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID78883989
Molecular FormulaC12H22F3NO3S
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC NameN-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)CS(=O)(=O)CC(C)C
InChIInChI=1S/C12H22F3NO3S/c1-4-5-6-16(9-12(13,14)15)11(17)8-20(18,19)7-10(2)3/h10H,4-9H2,1-3H3
InChIKeyWYHQXNHWIXQJNK-UHFFFAOYSA-N
XLogP2.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2,2-Difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
CID 136548828
2-cyclopentylsulfonyl-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 164642748
2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-(2-sulfanylidenepropyl)acetamide
CID 21303219
N-methyl-N-(3,3,3-trifluoro-1-methylsulfonylpropyl)acetamide
CID 25029677
N,N-dibutyl-2-fluoro-2-(trifluoromethylsulfonylmethylsulfonyl)acetamide
CID 58100574
2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide
CID 167018805
N-methyl-1,1-dioxo-N-(1,1,1-trifluoropropan-2-yl)thiane-4-carboxamide
CID 167302908
N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 56826276
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide
CID 60707461
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
2-cyclopentylsulfonyl-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 72043031
N-ethyl-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78865471

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 78883989) is N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide is CCCCN(CC(F)(F)F)C(=O)CS(=O)(=O)CC(C)C.
What is the InChIKey of N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is WYHQXNHWIXQJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3S/c1-4-5-6-16(9-12(13,14)15)11(17)8-20(18,19)7-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide?
N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 317.37 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 78883989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).