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

C12H20F3N3S — CID 116627167

IUPAC2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCc1ncc(CNCC(C)C)n1CCSC(F)(F)F
InChIInChI=1S/C12H20F3N3S/c1-9(2)6-16-7-11-8-17-10(3)18(11)4-5-19-12(13,14)15/h8-9,16H,4-7H2,1-3H3
InChIKeyBNEPJBDRVUQINA-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.19
Rot. Bonds7

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

2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine (PubChem CID 116627167) has the molecular formula C12H20F3N3S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine
PubChem CID116627167
Molecular FormulaC12H20F3N3S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC Name2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCc1ncc(CNCC(C)C)n1CCSC(F)(F)F
InChIInChI=1S/C12H20F3N3S/c1-9(2)6-16-7-11-8-17-10(3)18(11)4-5-19-12(13,14)15/h8-9,16H,4-7H2,1-3H3
InChIKeyBNEPJBDRVUQINA-UHFFFAOYSA-N
XLogP3.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine (CID 116627167) is 2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine is Cc1ncc(CNCC(C)C)n1CCSC(F)(F)F.
What is the InChIKey of 2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is BNEPJBDRVUQINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3S/c1-9(2)6-16-7-11-8-17-10(3)18(11)4-5-19-12(13,14)15/h8-9,16H,4-7H2,1-3H3.
What are the key properties of 2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine has a molecular weight of 295.37 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 116627167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).