2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide

C12H14F3NOS — CID 78781855

IUPAC2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide
SMILESCC(C)(C)SCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NOS/c1-12(2,3)18-6-9(17)16-8-5-4-7(13)10(14)11(8)15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeySMTLTXYCQAZWTD-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.57
Rot. Bonds3

About 2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide

2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 78781855) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID78781855
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide
SMILESCC(C)(C)SCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NOS/c1-12(2,3)18-6-9(17)16-8-5-4-7(13)10(14)11(8)15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeySMTLTXYCQAZWTD-UHFFFAOYSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-2-methylpropyl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 66221649
3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid
CID 43237288
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 3627095
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7876516
2,2-dimethyl-N-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]propanamide
CID 18155036
2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid
CID 61406288
2-[2-aminoethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 62686094
N'-tert-butyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108506939
2-tert-butylsulfanyl-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 60804365
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 4531318
N-propyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108940771
2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62536483

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide (CID 78781855) is 2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide is CC(C)(C)SCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is SMTLTXYCQAZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c1-12(2,3)18-6-9(17)16-8-5-4-7(13)10(14)11(8)15/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 277.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 78781855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).