N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide

C14H18F3NOS2 — CID 102447741

IUPACN-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide
SMILESCC(C)Sc1cccc(NC(=O)C(F)(F)F)c1SC(C)C
InChIInChI=1S/C14H18F3NOS2/c1-8(2)20-11-7-5-6-10(12(11)21-9(3)4)18-13(19)14(15,16)17/h5-9H,1-4H3,(H,18,19)
InChIKeyOUQSQMWXMVAIRF-UHFFFAOYSA-N
MW337.43 g/mol
LogP5.19
Rot. Bonds5

About N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide

N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 102447741) has the molecular formula C14H18F3NOS2 and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID102447741
Molecular FormulaC14H18F3NOS2
Molecular Weight337.43 g/mol
Exact Mass337.08
IUPAC NameN-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide
SMILESCC(C)Sc1cccc(NC(=O)C(F)(F)F)c1SC(C)C
InChIInChI=1S/C14H18F3NOS2/c1-8(2)20-11-7-5-6-10(12(11)21-9(3)4)18-13(19)14(15,16)17/h5-9H,1-4H3,(H,18,19)
InChIKeyOUQSQMWXMVAIRF-UHFFFAOYSA-N
XLogP5.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-triphenylacetamide
CID 102447743
2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid
CID 134095661
2,2,2-trifluoro-N-(2-methylsulfonylphenyl)acetamide
CID 60707701
2,2,2-trifluoro-N-(2-methyl-1,3-dihydroisoindol-4-yl)acetamide
CID 110481242
N-(2-methylpropyl)-2-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 63374842
2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide
CID 58838477
3-acetamido-2-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 151481142
2,6-dimethoxy-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 108933413
2-methyl-2-(methylamino)-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
CID 62836388
2-(2-propan-2-ylsulfanylanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 75380587
3-amino-N-(2-propan-2-ylsulfanylphenyl)propanamide
CID 119331778
2,2,2-trifluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]acetamide
CID 88921988

Frequently Asked Questions

What is the IUPAC name of N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide (CID 102447741) is N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide is CC(C)Sc1cccc(NC(=O)C(F)(F)F)c1SC(C)C.
What is the InChIKey of N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is OUQSQMWXMVAIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS2/c1-8(2)20-11-7-5-6-10(12(11)21-9(3)4)18-13(19)14(15,16)17/h5-9H,1-4H3,(H,18,19).
What are the key properties of N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide?
N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 337.43 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis(propan-2-ylsulfanyl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 102447741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).