3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride

C14H18Cl2F3N3 — CID 154923637

IUPAC3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCn1ccnc1-c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3.2ClH/c15-14(16,17)10-11-2-4-12(5-3-11)13-19-7-9-20(13)8-1-6-18;;/h2-5,7,9H,1,6,8,10,18H2;2*1H
InChIKeyQIXHHEYSRXPSEF-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.85
Rot. Bonds5

About 3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride

3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride (PubChem CID 154923637) has the molecular formula C14H18Cl2F3N3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride
PubChem CID154923637
Molecular FormulaC14H18Cl2F3N3
Molecular Weight356.22 g/mol
Exact Mass355.08
IUPAC Name3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCn1ccnc1-c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3.2ClH/c15-14(16,17)10-11-2-4-12(5-3-11)13-19-7-9-20(13)8-1-6-18;;/h2-5,7,9H,1,6,8,10,18H2;2*1H
InChIKeyQIXHHEYSRXPSEF-UHFFFAOYSA-N
XLogP3.85
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride?
The IUPAC name of 3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride (CID 154923637) is 3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride.
What is the SMILES notation for 3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride?
The canonical SMILES for 3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride is Cl.Cl.NCCCn1ccnc1-c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of 3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride?
The InChIKey is QIXHHEYSRXPSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3.2ClH/c15-14(16,17)10-11-2-4-12(5-3-11)13-19-7-9-20(13)8-1-6-18;;/h2-5,7,9H,1,6,8,10,18H2;2*1H.
What are the key properties of 3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride?
3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride has a molecular weight of 356.22 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 154923637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).