2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate

C18H18F6N2O7 — CID 122699641

IUPAC2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate
SMILESCCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)NCCOCCO[N+](=O)[O-])=C2
InChIInChI=1S/C18H18F6N2O7/c1-2-10-7-12(33-18(22,23)24)8-11-9-13(15(17(19,20)21)32-14(10)11)16(27)25-3-4-30-5-6-31-26(28)29/h7-9,15H,2-6H2,1H3,(H,25,27)
InChIKeyHQRSNIVEZHDAJW-UHFFFAOYSA-N
MW488.34 g/mol
LogP3.20
Rot. Bonds10

About 2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate

2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate (PubChem CID 122699641) has the molecular formula C18H18F6N2O7 and a molecular weight of 488.34 g/mol. Its IUPAC name is 2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate.

Molecular Properties

Compound Name2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate
PubChem CID122699641
Molecular FormulaC18H18F6N2O7
Molecular Weight488.34 g/mol
Exact Mass488.10
IUPAC Name2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate
SMILESCCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)NCCOCCO[N+](=O)[O-])=C2
InChIInChI=1S/C18H18F6N2O7/c1-2-10-7-12(33-18(22,23)24)8-11-9-13(15(17(19,20)21)32-14(10)11)16(27)25-3-4-30-5-6-31-26(28)29/h7-9,15H,2-6H2,1H3,(H,25,27)
InChIKeyHQRSNIVEZHDAJW-UHFFFAOYSA-N
XLogP3.20
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248615
3-nitrooxypropanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248637
2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699544
2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182149
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182445
8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;pyridine
CID 87870468
1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889896
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
1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182452
4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182249

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate?
The IUPAC name of 2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate (CID 122699641) is 2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate.
What is the SMILES notation for 2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate?
The canonical SMILES for 2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate is CCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)NCCOCCO[N+](=O)[O-])=C2.
What is the InChIKey of 2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate?
The InChIKey is HQRSNIVEZHDAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O7/c1-2-10-7-12(33-18(22,23)24)8-11-9-13(15(17(19,20)21)32-14(10)11)16(27)25-3-4-30-5-6-31-26(28)29/h7-9,15H,2-6H2,1H3,(H,25,27).
What are the key properties of 2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate?
2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate has a molecular weight of 488.34 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate is sourced from PubChem (CID 122699641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).