ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H14F6O3 — CID 86599573

IUPACethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(C)cc(CC(F)(F)F)c2OC1C(F)(F)F
InChIInChI=1S/C16H14F6O3/c1-3-24-14(23)11-6-9-4-8(2)5-10(7-15(17,18)19)12(9)25-13(11)16(20,21)22/h4-6,13H,3,7H2,1-2H3
InChIKeyKYLOQNWNVSCQEU-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.37
Rot. Bonds3

About ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 86599573) has the molecular formula C16H14F6O3 and a molecular weight of 368.27 g/mol. Its IUPAC name is ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID86599573
Molecular FormulaC16H14F6O3
Molecular Weight368.27 g/mol
Exact Mass368.08
IUPAC Nameethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(C)cc(CC(F)(F)F)c2OC1C(F)(F)F
InChIInChI=1S/C16H14F6O3/c1-3-24-14(23)11-6-9-4-8(2)5-10(7-15(17,18)19)12(9)25-13(11)16(20,21)22/h4-6,13H,3,7H2,1-2H3
InChIKeyKYLOQNWNVSCQEU-UHFFFAOYSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 86599573) is ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2cc(C)cc(CC(F)(F)F)c2OC1C(F)(F)F.
What is the InChIKey of ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is KYLOQNWNVSCQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6O3/c1-3-24-14(23)11-6-9-4-8(2)5-10(7-15(17,18)19)12(9)25-13(11)16(20,21)22/h4-6,13H,3,7H2,1-2H3.
What are the key properties of ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 86599573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).