4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide

C12H14F3NO3S — CID 135209714

IUPAC4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
SMILESCCC(C)c1ccc(C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO3S/c1-3-8(2)9-4-6-10(7-5-9)11(17)16-20(18,19)12(13,14)15/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyLYRPKIIVIBIREU-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.78
Rot. Bonds4

About 4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide

4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide (PubChem CID 135209714) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
PubChem CID135209714
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
SMILESCCC(C)c1ccc(C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO3S/c1-3-8(2)9-4-6-10(7-5-9)11(17)16-20(18,19)12(13,14)15/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyLYRPKIIVIBIREU-UHFFFAOYSA-N
XLogP2.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-butan-2-ylbenzohydrazide
CID 83386529
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide
CID 90250925
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
4-butan-2-yl-N-(2-hydroxyethyl)benzamide
CID 18724737
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954
N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 2461107
N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide
CID 112511088
N-(2-acetamidoethyl)-4-butan-2-ylbenzamide
CID 110761277
4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
4-bromo-N-(4-butan-2-ylphenyl)benzamide
CID 2842671

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide (CID 135209714) is 4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide is CCC(C)c1ccc(C(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide?
The InChIKey is LYRPKIIVIBIREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c1-3-8(2)9-4-6-10(7-5-9)11(17)16-20(18,19)12(13,14)15/h4-8H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide?
4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide has a molecular weight of 309.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 135209714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).