[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate

C17H15F6NO7 — CID 122699825

IUPAC[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate
SMILESCCc1cc(OC(F)(F)F)cc2c1OC(COC(=O)CCO[N+](=O)[O-])(C(F)(F)F)C=C2
InChIInChI=1S/C17H15F6NO7/c1-2-10-7-12(30-17(21,22)23)8-11-3-5-15(16(18,19)20,31-14(10)11)9-28-13(25)4-6-29-24(26)27/h3,5,7-8H,2,4,6,9H2,1H3
InChIKeyUEBCPDGYYUGQRR-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.00
Rot. Bonds8

About [8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate

[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate (PubChem CID 122699825) has the molecular formula C17H15F6NO7 and a molecular weight of 459.30 g/mol. Its IUPAC name is [8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate.

Molecular Properties

Compound Name[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate
PubChem CID122699825
Molecular FormulaC17H15F6NO7
Molecular Weight459.30 g/mol
Exact Mass459.08
IUPAC Name[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate
SMILESCCc1cc(OC(F)(F)F)cc2c1OC(COC(=O)CCO[N+](=O)[O-])(C(F)(F)F)C=C2
InChIInChI=1S/C17H15F6NO7/c1-2-10-7-12(30-17(21,22)23)8-11-3-5-15(16(18,19)20,31-14(10)11)9-28-13(25)4-6-29-24(26)27/h3,5,7-8H,2,4,6,9H2,1H3
InChIKeyUEBCPDGYYUGQRR-UHFFFAOYSA-N
XLogP4.00
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitrooxypropanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248637
2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182149
1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone
CID 141097928
2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-ol
CID 141097929
2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248615
2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699544
3-nitrooxypropanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182469
3-nitrooxypropanoyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182466
2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate
CID 122699641
[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate
CID 122700002
[7-tert-butyl-6-chloro-2-(trifluoromethyl)chromen-2-yl]methyl 1,3-dinitrooxypropan-2-yl carbonate
CID 122700203
4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182249

Frequently Asked Questions

What is the IUPAC name of [8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate?
The IUPAC name of [8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate (CID 122699825) is [8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate.
What is the SMILES notation for [8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate?
The canonical SMILES for [8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate is CCc1cc(OC(F)(F)F)cc2c1OC(COC(=O)CCO[N+](=O)[O-])(C(F)(F)F)C=C2.
What is the InChIKey of [8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate?
The InChIKey is UEBCPDGYYUGQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NO7/c1-2-10-7-12(30-17(21,22)23)8-11-3-5-15(16(18,19)20,31-14(10)11)9-28-13(25)4-6-29-24(26)27/h3,5,7-8H,2,4,6,9H2,1H3.
What are the key properties of [8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate?
[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate has a molecular weight of 459.30 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-2-yl]methyl 3-nitrooxypropanoate is sourced from PubChem (CID 122699825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).