(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate

C17H10F2N2O2 — CID 16617072

IUPAC(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
SMILESN#Cc1c(COC(=O)c2cc(F)cc(F)c2)cn2ccccc12
InChIInChI=1S/C17H10F2N2O2/c18-13-5-11(6-14(19)7-13)17(22)23-10-12-9-21-4-2-1-3-16(21)15(12)8-20/h1-7,9H,10H2
InChIKeyCHQLIEZQXHKOTK-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.45
Rot. Bonds3

About (1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate

(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate (PubChem CID 16617072) has the molecular formula C17H10F2N2O2 and a molecular weight of 312.28 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
PubChem CID16617072
Molecular FormulaC17H10F2N2O2
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
SMILESN#Cc1c(COC(=O)c2cc(F)cc(F)c2)cn2ccccc12
InChIInChI=1S/C17H10F2N2O2/c18-13-5-11(6-14(19)7-13)17(22)23-10-12-9-21-4-2-1-3-16(21)15(12)8-20/h1-7,9H,10H2
InChIKeyCHQLIEZQXHKOTK-UHFFFAOYSA-N
XLogP3.45
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate
CID 16616468
(1-cyanoindolizin-2-yl)methyl pyridine-2-carboxylate
CID 18148882
(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 16617055
(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730421
(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18279213
(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55482263
(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
CID 16616910
(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 42936749
(1-cyanoindolizin-2-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 16619565
(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate
CID 55640628
(1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate
CID 16582227
(1-cyanoindolizin-2-yl)methyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55554167

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate (CID 16617072) is (1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate is N#Cc1c(COC(=O)c2cc(F)cc(F)c2)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate?
The InChIKey is CHQLIEZQXHKOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O2/c18-13-5-11(6-14(19)7-13)17(22)23-10-12-9-21-4-2-1-3-16(21)15(12)8-20/h1-7,9H,10H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate?
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate has a molecular weight of 312.28 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate is sourced from PubChem (CID 16617072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).