ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride

C14H13ClF3NO2 — CID 21449087

IUPACethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C14H12F3NO2.ClH/c1-2-19-13(18)12-7-6-11(20-12)9-4-3-5-10(8-9)14(15,16)17;/h3-8,18H,2H2,1H3;1H/b18-13-;
InChIKeyJEWWOPFNJXPXJE-AAKIMCHBSA-N
MW319.71 g/mol
LogP4.75
Rot. Bonds3

About ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride

ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride (PubChem CID 21449087) has the molecular formula C14H13ClF3NO2 and a molecular weight of 319.71 g/mol. Its IUPAC name is ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride
PubChem CID21449087
Molecular FormulaC14H13ClF3NO2
Molecular Weight319.71 g/mol
Exact Mass319.06
IUPAC Nameethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C14H12F3NO2.ClH/c1-2-19-13(18)12-7-6-11(20-12)9-4-3-5-10(8-9)14(15,16)17;/h3-8,18H,2H2,1H3;1H/b18-13-;
InChIKeyJEWWOPFNJXPXJE-AAKIMCHBSA-N
XLogP4.75
TPSA46.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride?
The IUPAC name of ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride (CID 21449087) is ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride.
What is the SMILES notation for ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride?
The canonical SMILES for ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride?
The InChIKey is JEWWOPFNJXPXJE-AAKIMCHBSA-N. The full InChI is InChI=1S/C14H12F3NO2.ClH/c1-2-19-13(18)12-7-6-11(20-12)9-4-3-5-10(8-9)14(15,16)17;/h3-8,18H,2H2,1H3;1H/b18-13-;.
What are the key properties of ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride?
ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride has a molecular weight of 319.71 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboximidate;hydrochloride is sourced from PubChem (CID 21449087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).