N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide

C13H14F3NO3S — CID 7116141

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H14F3NO3S/c1-9-2-4-10(5-3-9)17(12(18)13(14,15)16)11-6-7-21(19,20)8-11/h2-5,11H,6-8H2,1H3/t11-/m1/s1
InChIKeyCHTBFKFXKXJLHJ-LLVKDONJSA-N
MW321.32 g/mol
LogP2.08
Rot. Bonds2

About N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide (PubChem CID 7116141) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
PubChem CID7116141
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H14F3NO3S/c1-9-2-4-10(5-3-9)17(12(18)13(14,15)16)11-6-7-21(19,20)8-11/h2-5,11H,6-8H2,1H3/t11-/m1/s1
InChIKeyCHTBFKFXKXJLHJ-LLVKDONJSA-N
XLogP2.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21179814
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide
CID 21179672
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7116274
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
N-(1,1-dioxothiolan-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 102566375
N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566324
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7115982
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
CID 108964735
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-N-propan-2-ylanilino)acetamide
CID 94820526
N-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
CID 102566702

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide (CID 7116141) is N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide is Cc1ccc(N(C(=O)C(F)(F)F)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
The InChIKey is CHTBFKFXKXJLHJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-9-2-4-10(5-3-9)17(12(18)13(14,15)16)11-6-7-21(19,20)8-11/h2-5,11H,6-8H2,1H3/t11-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide has a molecular weight of 321.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7116141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).