[(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate

C19H22F3N3O2 — CID 143146804

IUPAC[(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate
SMILES[H]/N=C(\O/C(=C/CC(C)(C)C)CN)c1ccc(O)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C19H22F3N3O2/c1-18(2,3)9-8-11(10-23)27-17(24)13-4-6-14(26)16-12(13)5-7-15(25-16)19(20,21)22/h4-8,24,26H,9-10,23H2,1-3H3/b11-8+,24-17-
InChIKeyALWYOPMCTOQKQT-XLIXHTINSA-N
MW381.40 g/mol
LogP4.58
Rot. Bonds4

About [(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate

[(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate (PubChem CID 143146804) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is [(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate.

Molecular Properties

Compound Name[(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate
PubChem CID143146804
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name[(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate
SMILES[H]/N=C(\O/C(=C/CC(C)(C)C)CN)c1ccc(O)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C19H22F3N3O2/c1-18(2,3)9-8-11(10-23)27-17(24)13-4-6-14(26)16-12(13)5-7-15(25-16)19(20,21)22/h4-8,24,26H,9-10,23H2,1-3H3/b11-8+,24-17-
InChIKeyALWYOPMCTOQKQT-XLIXHTINSA-N
XLogP4.58
TPSA92.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The IUPAC name of [(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate (CID 143146804) is [(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate.
What is the SMILES notation for [(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The canonical SMILES for [(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate is [H]/N=C(\O/C(=C/CC(C)(C)C)CN)c1ccc(O)c2nc(C(F)(F)F)ccc12.
What is the InChIKey of [(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The InChIKey is ALWYOPMCTOQKQT-XLIXHTINSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-18(2,3)9-8-11(10-23)27-17(24)13-4-6-14(26)16-12(13)5-7-15(25-16)19(20,21)22/h4-8,24,26H,9-10,23H2,1-3H3/b11-8+,24-17-.
What are the key properties of [(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate?
[(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate has a molecular weight of 381.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-amino-5,5-dimethylhex-2-en-2-yl] 8-hydroxy-2-(trifluoromethyl)quinoline-5-carboximidate is sourced from PubChem (CID 143146804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).