2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine

C15H19F2N3S — CID 107443932

IUPAC2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1cncn1-c1ccccc1SC(F)F
InChIInChI=1S/C15H19F2N3S/c1-10(2)11(7-18)13-8-19-9-20(13)12-5-3-4-6-14(12)21-15(16)17/h3-6,8-11,15H,7,18H2,1-2H3
InChIKeyXXOQMAZLFRWISK-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.89
Rot. Bonds6

About 2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine

2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine (PubChem CID 107443932) has the molecular formula C15H19F2N3S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine
PubChem CID107443932
Molecular FormulaC15H19F2N3S
Molecular Weight311.40 g/mol
Exact Mass311.13
IUPAC Name2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1cncn1-c1ccccc1SC(F)F
InChIInChI=1S/C15H19F2N3S/c1-10(2)11(7-18)13-8-19-9-20(13)12-5-3-4-6-14(12)21-15(16)17/h3-6,8-11,15H,7,18H2,1-2H3
InChIKeyXXOQMAZLFRWISK-UHFFFAOYSA-N
XLogP3.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(5-chloro-2-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107443874
3-methyl-2-[3-(2,2,3,3-tetrafluoropropyl)imidazol-4-yl]butan-1-amine
CID 114169292
2-[3-(5-fluoro-2-pyridinyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107444228
2-[3-(2-bromo-4-chlorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107444285
(1S)-1-[3-(2-methylsulfanylphenyl)imidazol-4-yl]ethanamine
CID 107649069
3-methyl-2-[3-(3-propan-2-ylphenyl)imidazol-4-yl]butan-1-amine
CID 107444011
2-[3-(2-chloro-5-methoxyphenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107444056
2-[3-(5-bromo-2-pyridinyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107444003
2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107444004
2-(3-tert-butylimidazol-4-yl)-3-methylbutan-1-amine
CID 107443976
2-[3-(3-bromo-4-chlorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107444265
2-amino-1-[3-(2-methylphenyl)imidazol-4-yl]ethanol
CID 83887548

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine?
The IUPAC name of 2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine (CID 107443932) is 2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine is CC(C)C(CN)c1cncn1-c1ccccc1SC(F)F.
What is the InChIKey of 2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine?
The InChIKey is XXOQMAZLFRWISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3S/c1-10(2)11(7-18)13-8-19-9-20(13)12-5-3-4-6-14(12)21-15(16)17/h3-6,8-11,15H,7,18H2,1-2H3.
What are the key properties of 2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine?
2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine has a molecular weight of 311.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(difluoromethylsulfanyl)phenyl]imidazol-4-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).