ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate

C13H14Cl2F2N2O2 — CID 169092736

IUPACethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(Cl)nnc2Cl)CCC(F)(F)CC1
InChIInChI=1S/C13H14Cl2F2N2O2/c1-2-21-11(20)12(3-5-13(16,17)6-4-12)8-7-9(14)18-19-10(8)15/h7H,2-6H2,1H3
InChIKeyFXOSWTCOLSVIGR-UHFFFAOYSA-N
MW339.17 g/mol
LogP3.79
Rot. Bonds3

About ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate

ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate (PubChem CID 169092736) has the molecular formula C13H14Cl2F2N2O2 and a molecular weight of 339.17 g/mol. Its IUPAC name is ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate
PubChem CID169092736
Molecular FormulaC13H14Cl2F2N2O2
Molecular Weight339.17 g/mol
Exact Mass338.04
IUPAC Nameethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(Cl)nnc2Cl)CCC(F)(F)CC1
InChIInChI=1S/C13H14Cl2F2N2O2/c1-2-21-11(20)12(3-5-13(16,17)6-4-12)8-7-9(14)18-19-10(8)15/h7H,2-6H2,1H3
InChIKeyFXOSWTCOLSVIGR-UHFFFAOYSA-N
XLogP3.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate
CID 176918998
1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate
CID 159349167
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
CID 105426487
ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
CID 170550928
ethyl (1R)-1-amino-3,3-difluorocyclopentane-1-carboxylate
CID 162586046
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471932
ethyl 1-[6-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxylate
CID 165342758
ethyl 1-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 163745925
ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
CID 79472482

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate (CID 169092736) is ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate is CCOC(=O)C1(c2cc(Cl)nnc2Cl)CCC(F)(F)CC1.
What is the InChIKey of ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is FXOSWTCOLSVIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2F2N2O2/c1-2-21-11(20)12(3-5-13(16,17)6-4-12)8-7-9(14)18-19-10(8)15/h7H,2-6H2,1H3.
What are the key properties of ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate?
ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 339.17 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 169092736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).