2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide

C12H16F5NOS — CID 177287967

IUPAC2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C12H16F5NOS/c1-4-12(2,3)11(19)18-9-5-7-10(8-6-9)20(13,14,15,16)17/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyTUBNXJZTTBOEIZ-UHFFFAOYSA-N
MW317.32 g/mol
LogP5.72
Rot. Bonds4

About 2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide

2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide (PubChem CID 177287967) has the molecular formula C12H16F5NOS and a molecular weight of 317.32 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide
PubChem CID177287967
Molecular FormulaC12H16F5NOS
Molecular Weight317.32 g/mol
Exact Mass317.09
IUPAC Name2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C12H16F5NOS/c1-4-12(2,3)11(19)18-9-5-7-10(8-6-9)20(13,14,15,16)17/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyTUBNXJZTTBOEIZ-UHFFFAOYSA-N
XLogP5.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.32
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 166441361
N-(4-formylphenyl)-2,2-dimethylbutanamide
CID 89484843
2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
CID 155555133
2-hydroxy-2-methyl-3-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 155532276
N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide
CID 55103346
2,2-dimethyl-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 59806865
2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
CID 59104816
N-[3-(aminomethyl)-4-fluorophenyl]-2,2-dimethylbutanamide
CID 62677434
N-[4-[hydroxy(methoxy)methyl]phenyl]-2,2-dimethylbutanamide
CID 66908403
2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
CID 23382692
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide
CID 65485514

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide?
The IUPAC name of 2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide (CID 177287967) is 2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide is CCC(C)(C)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide?
The InChIKey is TUBNXJZTTBOEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F5NOS/c1-4-12(2,3)11(19)18-9-5-7-10(8-6-9)20(13,14,15,16)17/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide?
2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide has a molecular weight of 317.32 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide is sourced from PubChem (CID 177287967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).