ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate

C15H9F6NO3 — CID 139663405

IUPACethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate
SMILESCCOC(=O)C1=CC(C(F)(F)F)(C(F)(F)F)Oc2ccc(C#N)cc21
InChIInChI=1S/C15H9F6NO3/c1-2-24-12(23)10-6-13(14(16,17)18,15(19,20)21)25-11-4-3-8(7-22)5-9(10)11/h3-6H,2H2,1H3
InChIKeyNEIGHTWLBPFCOM-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.76
Rot. Bonds2

About ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate

ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate (PubChem CID 139663405) has the molecular formula C15H9F6NO3 and a molecular weight of 365.23 g/mol. Its IUPAC name is ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate
PubChem CID139663405
Molecular FormulaC15H9F6NO3
Molecular Weight365.23 g/mol
Exact Mass365.05
IUPAC Nameethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate
SMILESCCOC(=O)C1=CC(C(F)(F)F)(C(F)(F)F)Oc2ccc(C#N)cc21
InChIInChI=1S/C15H9F6NO3/c1-2-24-12(23)10-6-13(14(16,17)18,15(19,20)21)25-11-4-3-8(7-22)5-9(10)11/h3-6H,2H2,1H3
InChIKeyNEIGHTWLBPFCOM-UHFFFAOYSA-N
XLogP3.76
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-cyano-N-ethyl-2,2-dimethylchromene-4-carboxamide
CID 19939965
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ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl (3S)-3-amino-3-(5-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257427
ethyl 2-(6-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 10565265
ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
CID 142633823
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
CID 71235439
ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate
CID 121222972
ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate
CID 175068513

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate?
The IUPAC name of ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate (CID 139663405) is ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate.
What is the SMILES notation for ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate?
The canonical SMILES for ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate is CCOC(=O)C1=CC(C(F)(F)F)(C(F)(F)F)Oc2ccc(C#N)cc21.
What is the InChIKey of ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate?
The InChIKey is NEIGHTWLBPFCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6NO3/c1-2-24-12(23)10-6-13(14(16,17)18,15(19,20)21)25-11-4-3-8(7-22)5-9(10)11/h3-6H,2H2,1H3.
What are the key properties of ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate?
ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-2,2-bis(trifluoromethyl)chromene-4-carboxylate is sourced from PubChem (CID 139663405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).