triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane

C18H20F3NO3Si — CID 164628974

IUPACtriethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane
SMILESCC[Si](C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2)(CC)CC
InChIInChI=1S/C18H20F3NO3Si/c1-4-26(5-2,6-3)10-9-13-7-8-16-14(11-13)12-15(22(23)24)17(25-16)18(19,20)21/h7-8,11-12,17H,4-6H2,1-3H3
InChIKeyVQYCHPJMJSYQDC-UHFFFAOYSA-N
MW383.44 g/mol
LogP5.03
Rot. Bonds4

About triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane

triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane (PubChem CID 164628974) has the molecular formula C18H20F3NO3Si and a molecular weight of 383.44 g/mol. Its IUPAC name is triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane.

Molecular Properties

Compound Nametriethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane
PubChem CID164628974
Molecular FormulaC18H20F3NO3Si
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Nametriethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane
SMILESCC[Si](C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2)(CC)CC
InChIInChI=1S/C18H20F3NO3Si/c1-4-26(5-2,6-3)10-9-13-7-8-16-14(11-13)12-15(22(23)24)17(25-16)18(19,20)21/h7-8,11-12,17H,4-6H2,1-3H3
InChIKeyVQYCHPJMJSYQDC-UHFFFAOYSA-N
XLogP5.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
CID 171353096
(2R)-6-chloro-3-nitro-2-(trichloromethyl)-2H-chromene
CID 125495369
6-chloro-2-ethoxy-3-nitro-2H-chromene
CID 12777115
6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
CID 2732972
(2S)-6-chloro-2-(2-chlorophenyl)-3-nitro-2H-chromene
CID 6925452
(2R)-2-(3,4-diethoxyphenyl)-3-nitro-2H-chromene
CID 705915
(2R)-3-nitro-2-phenyl-2H-chromene
CID 672286
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 72991635
6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene
CID 122498802
trimethyl-[2-(4-methyl-3-nitrophenyl)ethynyl]silane
CID 18925057
2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
CID 2732466

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane?
The IUPAC name of triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane (CID 164628974) is triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane.
What is the SMILES notation for triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane?
The canonical SMILES for triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane is CC[Si](C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2)(CC)CC.
What is the InChIKey of triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane?
The InChIKey is VQYCHPJMJSYQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3Si/c1-4-26(5-2,6-3)10-9-13-7-8-16-14(11-13)12-15(22(23)24)17(25-16)18(19,20)21/h7-8,11-12,17H,4-6H2,1-3H3.
What are the key properties of triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane?
triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane has a molecular weight of 383.44 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane is sourced from PubChem (CID 164628974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).