8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide

C18H20F5N3O2 — CID 88583420

IUPAC8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide
SMILESCc1cc(C(=O)NN)nc2c(C(C)(C)C)cc(OCC(F)(F)C(F)(F)F)cc12
InChIInChI=1S/C18H20F5N3O2/c1-9-5-13(15(27)26-24)25-14-11(9)6-10(7-12(14)16(2,3)4)28-8-17(19,20)18(21,22)23/h5-7H,8,24H2,1-4H3,(H,26,27)
InChIKeyODKXEVYECXRFGC-UHFFFAOYSA-N
MW405.37 g/mol
LogP4.02
Rot. Bonds4

About 8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide

8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide (PubChem CID 88583420) has the molecular formula C18H20F5N3O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is 8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide.

Molecular Properties

Compound Name8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide
PubChem CID88583420
Molecular FormulaC18H20F5N3O2
Molecular Weight405.37 g/mol
Exact Mass405.15
IUPAC Name8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide
SMILESCc1cc(C(=O)NN)nc2c(C(C)(C)C)cc(OCC(F)(F)C(F)(F)F)cc12
InChIInChI=1S/C18H20F5N3O2/c1-9-5-13(15(27)26-24)25-14-11(9)6-10(7-12(14)16(2,3)4)28-8-17(19,20)18(21,22)23/h5-7H,8,24H2,1-4H3,(H,26,27)
InChIKeyODKXEVYECXRFGC-UHFFFAOYSA-N
XLogP4.02
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide?
The IUPAC name of 8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide (CID 88583420) is 8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide.
What is the SMILES notation for 8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide?
The canonical SMILES for 8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide is Cc1cc(C(=O)NN)nc2c(C(C)(C)C)cc(OCC(F)(F)C(F)(F)F)cc12.
What is the InChIKey of 8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide?
The InChIKey is ODKXEVYECXRFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N3O2/c1-9-5-13(15(27)26-24)25-14-11(9)6-10(7-12(14)16(2,3)4)28-8-17(19,20)18(21,22)23/h5-7H,8,24H2,1-4H3,(H,26,27).
What are the key properties of 8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide?
8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide has a molecular weight of 405.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-methyl-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbohydrazide is sourced from PubChem (CID 88583420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).