3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane

C20H24Cl3F4N3O — CID 153374446

IUPAC3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane
SMILESCC.CCC(C)(F)F.Nc1cc(Cl)c(Oc2nnc(Cl)cc2C2CC(F)(F)C2)c(Cl)c1
InChIInChI=1S/C14H10Cl3F2N3O.C4H8F2.C2H6/c15-9-1-7(20)2-10(16)12(9)23-13-8(3-11(17)21-22-13)6-4-14(18,19)5-6;1-3-4(2,5)6;1-2/h1-3,6H,4-5,20H2;3H2,1-2H3;1-2H3
InChIKeyPMPDJFCBROAPCX-UHFFFAOYSA-N
MW504.78 g/mol
LogP8.40
Rot. Bonds4

About 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane

3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane (PubChem CID 153374446) has the molecular formula C20H24Cl3F4N3O and a molecular weight of 504.78 g/mol. Its IUPAC name is 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane.

Molecular Properties

Compound Name3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane
PubChem CID153374446
Molecular FormulaC20H24Cl3F4N3O
Molecular Weight504.78 g/mol
Exact Mass503.09
IUPAC Name3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane
SMILESCC.CCC(C)(F)F.Nc1cc(Cl)c(Oc2nnc(Cl)cc2C2CC(F)(F)C2)c(Cl)c1
InChIInChI=1S/C14H10Cl3F2N3O.C4H8F2.C2H6/c15-9-1-7(20)2-10(16)12(9)23-13-8(3-11(17)21-22-13)6-4-14(18,19)5-6;1-3-4(2,5)6;1-2/h1-3,6H,4-5,20H2;3H2,1-2H3;1-2H3
InChIKeyPMPDJFCBROAPCX-UHFFFAOYSA-N
XLogP8.40
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane?
The IUPAC name of 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane (CID 153374446) is 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane.
What is the SMILES notation for 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane?
The canonical SMILES for 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane is CC.CCC(C)(F)F.Nc1cc(Cl)c(Oc2nnc(Cl)cc2C2CC(F)(F)C2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane?
The InChIKey is PMPDJFCBROAPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F2N3O.C4H8F2.C2H6/c15-9-1-7(20)2-10(16)12(9)23-13-8(3-11(17)21-22-13)6-4-14(18,19)5-6;1-3-4(2,5)6;1-2/h1-3,6H,4-5,20H2;3H2,1-2H3;1-2H3.
What are the key properties of 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane?
3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane has a molecular weight of 504.78 g/mol, XLogP of 8.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[6-chloro-4-(3,3-difluorocyclobutyl)pyridazin-3-yl]oxyaniline;2,2-difluorobutane;ethane is sourced from PubChem (CID 153374446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).