ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate

C14H9Cl2F3O3 — CID 170872080

IUPACethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C14H9Cl2F3O3/c1-2-21-13(20)11-4-3-10(22-11)12-8(15)5-7(6-9(12)16)14(17,18)19/h3-6H,2H2,1H3
InChIKeyWLJVJWYHHKOYIC-UHFFFAOYSA-N
MW353.12 g/mol
LogP5.45
Rot. Bonds3

About ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate

ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate (PubChem CID 170872080) has the molecular formula C14H9Cl2F3O3 and a molecular weight of 353.12 g/mol. Its IUPAC name is ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate
PubChem CID170872080
Molecular FormulaC14H9Cl2F3O3
Molecular Weight353.12 g/mol
Exact Mass351.99
IUPAC Nameethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C14H9Cl2F3O3/c1-2-21-13(20)11-4-3-10(22-11)12-8(15)5-7(6-9(12)16)14(17,18)19/h3-6H,2H2,1H3
InChIKeyWLJVJWYHHKOYIC-UHFFFAOYSA-N
XLogP5.45
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.12
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate (CID 170872080) is ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate is CCOC(=O)c1ccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)o1.
What is the InChIKey of ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate?
The InChIKey is WLJVJWYHHKOYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3O3/c1-2-21-13(20)11-4-3-10(22-11)12-8(15)5-7(6-9(12)16)14(17,18)19/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate?
ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate has a molecular weight of 353.12 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate is sourced from PubChem (CID 170872080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).