aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C14H13ClF3NO4 — CID 144889764

IUPACaminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OCON)C(C(F)(F)F)O2
InChIInChI=1S/C14H13ClF3NO4/c1-6-3-10-8(7(2)11(6)15)4-9(13(20)21-5-22-19)12(23-10)14(16,17)18/h3-4,12H,5,19H2,1-2H3
InChIKeyRTRYPAOJZGIMTC-UHFFFAOYSA-N
MW351.71 g/mol
LogP3.05
Rot. Bonds3

About aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 144889764) has the molecular formula C14H13ClF3NO4 and a molecular weight of 351.71 g/mol. Its IUPAC name is aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameaminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID144889764
Molecular FormulaC14H13ClF3NO4
Molecular Weight351.71 g/mol
Exact Mass351.05
IUPAC Nameaminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OCON)C(C(F)(F)F)O2
InChIInChI=1S/C14H13ClF3NO4/c1-6-3-10-8(7(2)11(6)15)4-9(13(20)21-5-22-19)12(23-10)14(16,17)18/h3-4,12H,5,19H2,1-2H3
InChIKeyRTRYPAOJZGIMTC-UHFFFAOYSA-N
XLogP3.05
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154467529
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699720
2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182424
1,3-dinitrooxypropan-2-yl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699611
(Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239246
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699676
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699674
1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182270
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889799
ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934464
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898

Frequently Asked Questions

What is the IUPAC name of aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 144889764) is aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OCON)C(C(F)(F)F)O2.
What is the InChIKey of aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is RTRYPAOJZGIMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO4/c1-6-3-10-8(7(2)11(6)15)4-9(13(20)21-5-22-19)12(23-10)14(16,17)18/h3-4,12H,5,19H2,1-2H3.
What are the key properties of aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 351.71 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 144889764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).