3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide

C12H14ClF2NOS — CID 60723044

IUPAC3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H14ClF2NOS/c1-12(2,7-13)10(17)16-8-3-5-9(6-4-8)18-11(14)15/h3-6,11H,7H2,1-2H3,(H,16,17)
InChIKeyKLSGPGPXKMIOGA-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.20
Rot. Bonds5

About 3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide

3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 60723044) has the molecular formula C12H14ClF2NOS and a molecular weight of 293.77 g/mol. Its IUPAC name is 3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
PubChem CID60723044
Molecular FormulaC12H14ClF2NOS
Molecular Weight293.77 g/mol
Exact Mass293.05
IUPAC Name3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H14ClF2NOS/c1-12(2,7-13)10(17)16-8-3-5-9(6-4-8)18-11(14)15/h3-6,11H,7H2,1-2H3,(H,16,17)
InChIKeyKLSGPGPXKMIOGA-UHFFFAOYSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.20
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

3-chloro-2,2-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63680173
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
3-amino-2,2-dimethyl-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115154519
1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea
CID 2327059
3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 63680187
3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide
CID 63680174
5-chloro-N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 43440240
3-chloro-2,2-dimethyl-N-pyridin-4-ylpropanamide
CID 63680701
N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 78773616
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8756660
N-[4-(difluoromethylsulfanyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62851819
2-(3,4-dichlorophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 2094790

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide (CID 60723044) is 3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is KLSGPGPXKMIOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NOS/c1-12(2,7-13)10(17)16-8-3-5-9(6-4-8)18-11(14)15/h3-6,11H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide?
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 293.77 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 60723044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).