3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine

C11H18F3N3S — CID 106433524

IUPAC3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine
SMILESCC(C)C(CN)c1cncn1CCSC(F)(F)F
InChIInChI=1S/C11H18F3N3S/c1-8(2)9(5-15)10-6-16-7-17(10)3-4-18-11(12,13)14/h6-9H,3-5,15H2,1-2H3
InChIKeyXRURDVVDHOSTED-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.83
Rot. Bonds6

About 3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine

3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine (PubChem CID 106433524) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine
PubChem CID106433524
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC Name3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine
SMILESCC(C)C(CN)c1cncn1CCSC(F)(F)F
InChIInChI=1S/C11H18F3N3S/c1-8(2)9(5-15)10-6-16-7-17(10)3-4-18-11(12,13)14/h6-9H,3-5,15H2,1-2H3
InChIKeyXRURDVVDHOSTED-UHFFFAOYSA-N
XLogP2.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine?
The IUPAC name of 3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine (CID 106433524) is 3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine?
The canonical SMILES for 3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine is CC(C)C(CN)c1cncn1CCSC(F)(F)F.
What is the InChIKey of 3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine?
The InChIKey is XRURDVVDHOSTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-8(2)9(5-15)10-6-16-7-17(10)3-4-18-11(12,13)14/h6-9H,3-5,15H2,1-2H3.
What are the key properties of 3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine?
3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine has a molecular weight of 281.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]butan-1-amine is sourced from PubChem (CID 106433524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).