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

C9H14F3N3S — CID 106433531

IUPAC2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cncn1CCSC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-8(2,13)7-5-14-6-15(7)3-4-16-9(10,11)12/h5-6H,3-4,13H2,1-2H3
InChIKeyXCZOPBHEVRIMLW-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.33
Rot. Bonds4

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

2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine (PubChem CID 106433531) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine
PubChem CID106433531
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cncn1CCSC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-8(2,13)7-5-14-6-15(7)3-4-16-9(10,11)12/h5-6H,3-4,13H2,1-2H3
InChIKeyXCZOPBHEVRIMLW-UHFFFAOYSA-N
XLogP2.33
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine?
The IUPAC name of 2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine (CID 106433531) is 2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine is CC(C)(N)c1cncn1CCSC(F)(F)F.
What is the InChIKey of 2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine?
The InChIKey is XCZOPBHEVRIMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-8(2,13)7-5-14-6-15(7)3-4-16-9(10,11)12/h5-6H,3-4,13H2,1-2H3.
What are the key properties of 2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine?
2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine has a molecular weight of 253.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]propan-2-amine is sourced from PubChem (CID 106433531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).