[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate

C19H12ClF2N3O2 — CID 55998393

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C19H12ClF2N3O2/c20-16-8-6-11-9-12(5-7-13(11)23-16)18(26)27-10-17-24-14-3-1-2-4-15(14)25(17)19(21)22/h1-9,19H,10H2
InChIKeyXIVHYCYZTMXYSG-UHFFFAOYSA-N
MW387.77 g/mol
LogP4.99
Rot. Bonds4

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate (PubChem CID 55998393) has the molecular formula C19H12ClF2N3O2 and a molecular weight of 387.77 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate
PubChem CID55998393
Molecular FormulaC19H12ClF2N3O2
Molecular Weight387.77 g/mol
Exact Mass387.06
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C19H12ClF2N3O2/c20-16-8-6-11-9-12(5-7-13(11)23-16)18(26)27-10-17-24-14-3-1-2-4-15(14)25(17)19(21)22/h1-9,19H,10H2
InChIKeyXIVHYCYZTMXYSG-UHFFFAOYSA-N
XLogP4.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate (CID 55998393) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate is O=C(OCc1nc2ccccc2n1C(F)F)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate?
The InChIKey is XIVHYCYZTMXYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N3O2/c20-16-8-6-11-9-12(5-7-13(11)23-16)18(26)27-10-17-24-14-3-1-2-4-15(14)25(17)19(21)22/h1-9,19H,10H2.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate has a molecular weight of 387.77 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55998393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).