1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride

C15H15ClF2N4 — CID 23445096

IUPAC1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride
SMILESCC(F)(F)c1cccc(-n2cnc(Cn3ccnc3)c2)c1.Cl
InChIInChI=1S/C15H14F2N4.ClH/c1-15(16,17)12-3-2-4-14(7-12)21-9-13(19-11-21)8-20-6-5-18-10-20;/h2-7,9-11H,8H2,1H3;1H
InChIKeyQFOUZOWTVFISHR-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.65
Rot. Bonds4

About 1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride

1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride (PubChem CID 23445096) has the molecular formula C15H15ClF2N4 and a molecular weight of 324.76 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride
PubChem CID23445096
Molecular FormulaC15H15ClF2N4
Molecular Weight324.76 g/mol
Exact Mass324.10
IUPAC Name1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride
SMILESCC(F)(F)c1cccc(-n2cnc(Cn3ccnc3)c2)c1.Cl
InChIInChI=1S/C15H14F2N4.ClH/c1-15(16,17)12-3-2-4-14(7-12)21-9-13(19-11-21)8-20-6-5-18-10-20;/h2-7,9-11H,8H2,1H3;1H
InChIKeyQFOUZOWTVFISHR-UHFFFAOYSA-N
XLogP3.65
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride?
The IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride (CID 23445096) is 1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride is CC(F)(F)c1cccc(-n2cnc(Cn3ccnc3)c2)c1.Cl.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride?
The InChIKey is QFOUZOWTVFISHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4.ClH/c1-15(16,17)12-3-2-4-14(7-12)21-9-13(19-11-21)8-20-6-5-18-10-20;/h2-7,9-11H,8H2,1H3;1H.
What are the key properties of 1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride?
1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride has a molecular weight of 324.76 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)phenyl]-4-(imidazol-1-ylmethyl)imidazole;hydrochloride is sourced from PubChem (CID 23445096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).