ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate

C14H16F3NO2S — CID 60998110

IUPACethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCSc2ccccc21
InChIInChI=1S/C14H16F3NO2S/c1-2-20-12(19)13(18-9-14(15,16)17)7-8-21-11-6-4-3-5-10(11)13/h3-6,18H,2,7-9H2,1H3
InChIKeyZJTYYKSZBOUTIQ-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate

ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate (PubChem CID 60998110) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate
PubChem CID60998110
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Nameethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCSc2ccccc21
InChIInChI=1S/C14H16F3NO2S/c1-2-20-12(19)13(18-9-14(15,16)17)7-8-21-11-6-4-3-5-10(11)13/h3-6,18H,2,7-9H2,1H3
InChIKeyZJTYYKSZBOUTIQ-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate?
The IUPAC name of ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate (CID 60998110) is ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate.
What is the SMILES notation for ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate?
The canonical SMILES for ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCSc2ccccc21.
What is the InChIKey of ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate?
The InChIKey is ZJTYYKSZBOUTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-2-20-12(19)13(18-9-14(15,16)17)7-8-21-11-6-4-3-5-10(11)13/h3-6,18H,2,7-9H2,1H3.
What are the key properties of ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate?
ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate has a molecular weight of 319.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2,2-trifluoroethylamino)-2,3-dihydrothiochromene-4-carboxylate is sourced from PubChem (CID 60998110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).