methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate

C16H16F3NO4 — CID 151304625

IUPACmethyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate
SMILESCCC1(N)OC(CC(=O)OC)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H16F3NO4/c1-3-15(20)14(22)13(11(24-15)8-12(21)23-2)9-5-4-6-10(7-9)16(17,18)19/h4-7H,3,8,20H2,1-2H3
InChIKeyODDKEKOZNKFCBL-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.64
Rot. Bonds4

About methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate

methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate (PubChem CID 151304625) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate
PubChem CID151304625
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Namemethyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate
SMILESCCC1(N)OC(CC(=O)OC)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H16F3NO4/c1-3-15(20)14(22)13(11(24-15)8-12(21)23-2)9-5-4-6-10(7-9)16(17,18)19/h4-7H,3,8,20H2,1-2H3
InChIKeyODDKEKOZNKFCBL-UHFFFAOYSA-N
XLogP2.64
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate?
The IUPAC name of methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate (CID 151304625) is methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate?
The canonical SMILES for methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate is CCC1(N)OC(CC(=O)OC)=C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate?
The InChIKey is ODDKEKOZNKFCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-3-15(20)14(22)13(11(24-15)8-12(21)23-2)9-5-4-6-10(7-9)16(17,18)19/h4-7H,3,8,20H2,1-2H3.
What are the key properties of methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate?
methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate has a molecular weight of 343.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate is sourced from PubChem (CID 151304625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).