1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine

C18H27Cl2F3N3O6+ — CID 144889846

IUPAC1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
SMILESC1CCNC1.CC(ON)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.CO.[NH3+]O
InChIInChI=1S/C13H10Cl2F3NO4.C4H9N.CH4O.H4NO/c1-5(23-19)21-12(20)8-3-6-2-7(14)4-9(15)10(6)22-11(8)13(16,17)18;1-2-4-5-3-1;2*1-2/h2-5,11H,19H2,1H3;5H,1-4H2;2*2H,1H3/q;;;+1
InChIKeyRFUNPDGLRZOTCO-UHFFFAOYSA-N
MW509.33 g/mol
LogP2.08
Rot. Bonds3

About 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine

1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine (PubChem CID 144889846) has the molecular formula C18H27Cl2F3N3O6+ and a molecular weight of 509.33 g/mol. Its IUPAC name is 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine.

Molecular Properties

Compound Name1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
PubChem CID144889846
Molecular FormulaC18H27Cl2F3N3O6+
Molecular Weight509.33 g/mol
Exact Mass508.12
IUPAC Name1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
SMILESC1CCNC1.CC(ON)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.CO.[NH3+]O
InChIInChI=1S/C13H10Cl2F3NO4.C4H9N.CH4O.H4NO/c1-5(23-19)21-12(20)8-3-6-2-7(14)4-9(15)10(6)22-11(8)13(16,17)18;1-2-4-5-3-1;2*1-2/h2-5,11H,19H2,1H3;5H,1-4H2;2*2H,1H3/q;;;+1
InChIKeyRFUNPDGLRZOTCO-UHFFFAOYSA-N
XLogP2.08
TPSA150.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.33
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine with MolForge

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Related Compounds

(2S)-4-[3-(tert-butylamino)-2-hydroxypropoxy]-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 69791189
(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
CID 118239226
[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118239228
(Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239233
(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239240
(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-morpholin-4-yl-oxidoazanium
CID 118239255
(Z)-[carboxymethyl(methyl)amino]-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 118239257
(Z)-azetidin-1-yl-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 118239258
[(Z)-[2-hydroxyethyl(methyl)amino]diazenyl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118239261
1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118247667
(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium
CID 118247773
1-(methylideneamino)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118247801

Frequently Asked Questions

What is the IUPAC name of 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine?
The IUPAC name of 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine (CID 144889846) is 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine.
What is the SMILES notation for 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine?
The canonical SMILES for 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine is C1CCNC1.CC(ON)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.CO.[NH3+]O.
What is the InChIKey of 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine?
The InChIKey is RFUNPDGLRZOTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3NO4.C4H9N.CH4O.H4NO/c1-5(23-19)21-12(20)8-3-6-2-7(14)4-9(15)10(6)22-11(8)13(16,17)18;1-2-4-5-3-1;2*1-2/h2-5,11H,19H2,1H3;5H,1-4H2;2*2H,1H3/q;;;+1.
What are the key properties of 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine?
1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine has a molecular weight of 509.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine is sourced from PubChem (CID 144889846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).