N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide

C13H17F2NOS — CID 112759140

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H17F2NOS/c1-13(2,3)8-11(17)16-9-4-6-10(7-5-9)18-12(14)15/h4-7,12H,8H2,1-3H3,(H,16,17)
InChIKeyWDQLEGOMMHYTHV-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.38
Rot. Bonds4

About N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide

N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 112759140) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
PubChem CID112759140
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H17F2NOS/c1-13(2,3)8-11(17)16-9-4-6-10(7-5-9)18-12(14)15/h4-7,12H,8H2,1-3H3,(H,16,17)
InChIKeyWDQLEGOMMHYTHV-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 78773616
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
CID 60723044
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8756660
3,3-dimethyl-N-[4-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylphenyl]butanamide
CID 22776030
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914909
N-[4-(difluoromethylsulfanyl)phenyl]-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 111334131
N-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19631000
3-amino-3-methyl-N-(4-propan-2-ylsulfanylphenyl)butanamide
CID 115154849
N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 52896199
3,3-dimethyl-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 26907229
2-(4-bromophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 26908550
5-chloro-N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 43440240

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide (CID 112759140) is N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is WDQLEGOMMHYTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c1-13(2,3)8-11(17)16-9-4-6-10(7-5-9)18-12(14)15/h4-7,12H,8H2,1-3H3,(H,16,17).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide?
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 273.35 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 112759140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).