4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide

C12H15F3N2OS — CID 80543411

IUPAC4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide
SMILESCC(CCN)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2OS/c1-8(6-7-16)11(18)17-9-2-4-10(5-3-9)19-12(13,14)15/h2-5,8H,6-7,16H2,1H3,(H,17,18)
InChIKeyJPBNBPQBBOPNKC-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.22
Rot. Bonds5

About 4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide

4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide (PubChem CID 80543411) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide
PubChem CID80543411
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide
SMILESCC(CCN)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2OS/c1-8(6-7-16)11(18)17-9-2-4-10(5-3-9)19-12(13,14)15/h2-5,8H,6-7,16H2,1H3,(H,17,18)
InChIKeyJPBNBPQBBOPNKC-UHFFFAOYSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamidophenyl)-4-amino-2-methylbutanamide
CID 80542104
4-amino-2-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 80542056
N-(4-acetylphenyl)-4-amino-2-methylbutanamide
CID 80543884
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
5-amino-2-methyl-N-(4-methylsulfanylphenyl)pentanamide
CID 104683445
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
2-(propan-2-ylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60843073
4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505
4-amino-2-methyl-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 80542754
propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate
CID 80543550
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide?
The IUPAC name of 4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide (CID 80543411) is 4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide.
What is the SMILES notation for 4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide?
The canonical SMILES for 4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide is CC(CCN)C(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide?
The InChIKey is JPBNBPQBBOPNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-8(6-7-16)11(18)17-9-2-4-10(5-3-9)19-12(13,14)15/h2-5,8H,6-7,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide?
4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide has a molecular weight of 292.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide is sourced from PubChem (CID 80543411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).