[amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate

C17H10ClF4N3O2 — CID 67247903

IUPAC[amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C17H10ClF4N3O2/c18-12-7-11(15(23)27-16(26)17(20,21)22)13(8-2-1-3-9(19)6-8)14-10(12)4-5-24-25-14/h1-7,15H,23H2
InChIKeyJZUYOLRZZNLJJF-UHFFFAOYSA-N
MW399.73 g/mol
LogP4.15
Rot. Bonds3

About [amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate

[amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate (PubChem CID 67247903) has the molecular formula C17H10ClF4N3O2 and a molecular weight of 399.73 g/mol. Its IUPAC name is [amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate
PubChem CID67247903
Molecular FormulaC17H10ClF4N3O2
Molecular Weight399.73 g/mol
Exact Mass399.04
IUPAC Name[amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C17H10ClF4N3O2/c18-12-7-11(15(23)27-16(26)17(20,21)22)13(8-2-1-3-9(19)6-8)14-10(12)4-5-24-25-14/h1-7,15H,23H2
InChIKeyJZUYOLRZZNLJJF-UHFFFAOYSA-N
XLogP4.15
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate (CID 67247903) is [amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate is NC(OC(=O)C(F)(F)F)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1.
What is the InChIKey of [amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate?
The InChIKey is JZUYOLRZZNLJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4N3O2/c18-12-7-11(15(23)27-16(26)17(20,21)22)13(8-2-1-3-9(19)6-8)14-10(12)4-5-24-25-14/h1-7,15H,23H2.
What are the key properties of [amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate?
[amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate has a molecular weight of 399.73 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67247903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).