2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide

C12H13ClF3NOS — CID 55047957

IUPAC2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESCC(C)NC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H13ClF3NOS/c1-7(2)17-11(18)10(13)8-3-5-9(6-4-8)19-12(14,15)16/h3-7,10H,1-2H3,(H,17,18)
InChIKeyIQKRPSIRMYPBIA-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.10
Rot. Bonds4

About 2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide

2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide (PubChem CID 55047957) has the molecular formula C12H13ClF3NOS and a molecular weight of 311.76 g/mol. Its IUPAC name is 2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide
PubChem CID55047957
Molecular FormulaC12H13ClF3NOS
Molecular Weight311.76 g/mol
Exact Mass311.04
IUPAC Name2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESCC(C)NC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H13ClF3NOS/c1-7(2)17-11(18)10(13)8-3-5-9(6-4-8)19-12(14,15)16/h3-7,10H,1-2H3,(H,17,18)
InChIKeyIQKRPSIRMYPBIA-UHFFFAOYSA-N
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide (CID 55047957) is 2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide is CC(C)NC(=O)C(Cl)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is IQKRPSIRMYPBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NOS/c1-7(2)17-11(18)10(13)8-3-5-9(6-4-8)19-12(14,15)16/h3-7,10H,1-2H3,(H,17,18).
What are the key properties of 2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide?
2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 311.76 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-propan-2-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 55047957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).