methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate

C12H14ClF2N3O2 — CID 175586612

IUPACmethyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate
SMILESCOC(=O)c1ccnnc1N1CCC(F)(F)CC(Cl)C1
InChIInChI=1S/C12H14ClF2N3O2/c1-20-11(19)9-2-4-16-17-10(9)18-5-3-12(14,15)6-8(13)7-18/h2,4,8H,3,5-7H2,1H3
InChIKeyDSQVVQJSLQIYLZ-UHFFFAOYSA-N
MW305.71 g/mol
LogP2.11
Rot. Bonds2

About methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate

methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate (PubChem CID 175586612) has the molecular formula C12H14ClF2N3O2 and a molecular weight of 305.71 g/mol. Its IUPAC name is methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate
PubChem CID175586612
Molecular FormulaC12H14ClF2N3O2
Molecular Weight305.71 g/mol
Exact Mass305.07
IUPAC Namemethyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate
SMILESCOC(=O)c1ccnnc1N1CCC(F)(F)CC(Cl)C1
InChIInChI=1S/C12H14ClF2N3O2/c1-20-11(19)9-2-4-16-17-10(9)18-5-3-12(14,15)6-8(13)7-18/h2,4,8H,3,5-7H2,1H3
InChIKeyDSQVVQJSLQIYLZ-UHFFFAOYSA-N
XLogP2.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate?
The IUPAC name of methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate (CID 175586612) is methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate?
The canonical SMILES for methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate is COC(=O)c1ccnnc1N1CCC(F)(F)CC(Cl)C1.
What is the InChIKey of methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate?
The InChIKey is DSQVVQJSLQIYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2N3O2/c1-20-11(19)9-2-4-16-17-10(9)18-5-3-12(14,15)6-8(13)7-18/h2,4,8H,3,5-7H2,1H3.
What are the key properties of methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate?
methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate has a molecular weight of 305.71 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-5,5-difluoroazepan-1-yl)pyridazine-4-carboxylate is sourced from PubChem (CID 175586612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).