4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride

C16H11ClF2N2O2 — CID 142499854

IUPAC4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride
SMILESO=C(Cl)c1oc2cccc(-n3cnc(C4CC4)c3)c2c1C(F)F
InChIInChI=1S/C16H11ClF2N2O2/c17-15(22)14-13(16(18)19)12-10(2-1-3-11(12)23-14)21-6-9(20-7-21)8-4-5-8/h1-3,6-8,16H,4-5H2
InChIKeyVUKMDOKECBODFL-UHFFFAOYSA-N
MW336.73 g/mol
LogP4.81
Rot. Bonds4

About 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride

4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride (PubChem CID 142499854) has the molecular formula C16H11ClF2N2O2 and a molecular weight of 336.73 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride
PubChem CID142499854
Molecular FormulaC16H11ClF2N2O2
Molecular Weight336.73 g/mol
Exact Mass336.05
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride
SMILESO=C(Cl)c1oc2cccc(-n3cnc(C4CC4)c3)c2c1C(F)F
InChIInChI=1S/C16H11ClF2N2O2/c17-15(22)14-13(16(18)19)12-10(2-1-3-11(12)23-14)21-6-9(20-7-21)8-4-5-8/h1-3,6-8,16H,4-5H2
InChIKeyVUKMDOKECBODFL-UHFFFAOYSA-N
XLogP4.81
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride (CID 142499854) is 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride is O=C(Cl)c1oc2cccc(-n3cnc(C4CC4)c3)c2c1C(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride?
The InChIKey is VUKMDOKECBODFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O2/c17-15(22)14-13(16(18)19)12-10(2-1-3-11(12)23-14)21-6-9(20-7-21)8-4-5-8/h1-3,6-8,16H,4-5H2.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride?
4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride has a molecular weight of 336.73 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-3-(difluoromethyl)-1-benzofuran-2-carbonyl chloride is sourced from PubChem (CID 142499854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).