ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate

C14H12F3NO4 — CID 91898808

IUPACethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate
SMILESCCOC(=O)c1c(O)coc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO4/c1-2-21-13(20)11-10(19)7-22-12(11)18-9-5-3-8(4-6-9)14(15,16)17/h3-7,18-19H,2H2,1H3
InChIKeyAEIHEKRTFTYWPQ-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.92
Rot. Bonds4

About ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate

ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate (PubChem CID 91898808) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate
PubChem CID91898808
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Nameethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate
SMILESCCOC(=O)c1c(O)coc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO4/c1-2-21-13(20)11-10(19)7-22-12(11)18-9-5-3-8(4-6-9)14(15,16)17/h3-7,18-19H,2H2,1H3
InChIKeyAEIHEKRTFTYWPQ-UHFFFAOYSA-N
XLogP3.92
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate (CID 91898808) is ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate is CCOC(=O)c1c(O)coc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate?
The InChIKey is AEIHEKRTFTYWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-2-21-13(20)11-10(19)7-22-12(11)18-9-5-3-8(4-6-9)14(15,16)17/h3-7,18-19H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate?
ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]furan-3-carboxylate is sourced from PubChem (CID 91898808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).