3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide

C12H13ClF3NOS — CID 63679036

IUPAC3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C12H13ClF3NOS/c1-11(2,7-13)10(18)17-8-5-3-4-6-9(8)19-12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyJHIIMCHDAVBRPM-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.50
Rot. Bonds4

About 3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide

3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide (PubChem CID 63679036) has the molecular formula C12H13ClF3NOS and a molecular weight of 311.76 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
PubChem CID63679036
Molecular FormulaC12H13ClF3NOS
Molecular Weight311.76 g/mol
Exact Mass311.04
IUPAC Name3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C12H13ClF3NOS/c1-11(2,7-13)10(18)17-8-5-3-4-6-9(8)19-12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyJHIIMCHDAVBRPM-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
CID 61265978
2-methyl-2-(methylamino)-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
CID 62836388
2-tert-butylsulfanyl-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 78878752
3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide
CID 10150798
3-chloro-2,2-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63680173
3-chloro-N-[2-(hydroxymethyl)phenyl]-2,2-dimethylpropanamide
CID 63680184
(2R)-2-amino-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide;hydrochloride
CID 119280396
(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate
CID 6079917
N-(2-butan-2-ylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 55247136
3-chloro-2,2-dimethyl-N-(2-nitrophenyl)propanamide
CID 63679610
2-(2-methoxyethylamino)-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 79281012
2-(cyclopropylamino)-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60841801

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide (CID 63679036) is 3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide is CC(C)(CCl)C(=O)Nc1ccccc1SC(F)(F)F.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide?
The InChIKey is JHIIMCHDAVBRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NOS/c1-11(2,7-13)10(18)17-8-5-3-4-6-9(8)19-12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide has a molecular weight of 311.76 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 63679036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).