aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C12H8Cl2F3NO4 — CID 144889799

IUPACaminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESNOCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C12H8Cl2F3NO4/c13-6-1-5-2-7(11(19)20-4-21-18)10(12(15,16)17)22-9(5)8(14)3-6/h1-3,10H,4,18H2
InChIKeyBRRMZENQBVSNFO-UHFFFAOYSA-N
MW358.10 g/mol
LogP3.09
Rot. Bonds3

About aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 144889799) has the molecular formula C12H8Cl2F3NO4 and a molecular weight of 358.10 g/mol. Its IUPAC name is aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameaminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID144889799
Molecular FormulaC12H8Cl2F3NO4
Molecular Weight358.10 g/mol
Exact Mass356.98
IUPAC Nameaminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESNOCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C12H8Cl2F3NO4/c13-6-1-5-2-7(11(19)20-4-21-18)10(12(15,16)17)22-9(5)8(14)3-6/h1-3,10H,4,18H2
InChIKeyBRRMZENQBVSNFO-UHFFFAOYSA-N
XLogP3.09
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.10
LogP ≤ 53.09
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

aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine
CID 144889798
6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 20601613
1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 162618930
azetidin-1-yl-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 154261662
(Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 144889819
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182419
3-(methoxyamino)oxypropoxycarbonyloxymethyl 6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155200311
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248676
aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889764
aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium
CID 144889751
ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934696
aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine
CID 144889930

Frequently Asked Questions

What is the IUPAC name of aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 144889799) is aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is NOCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is BRRMZENQBVSNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3NO4/c13-6-1-5-2-7(11(19)20-4-21-18)10(12(15,16)17)22-9(5)8(14)3-6/h1-3,10H,4,18H2.
What are the key properties of aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 358.10 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 144889799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).