methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate

C15H14F3NO3 — CID 170884286

IUPACmethyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C15H14F3NO3/c1-21-14(20)12(19)8-11-6-7-13(22-11)9-2-4-10(5-3-9)15(16,17)18/h2-7,12H,8,19H2,1H3
InChIKeyMEDQLJGVGPVGAY-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.01
Rot. Bonds4

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

methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate (PubChem CID 170884286) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate
PubChem CID170884286
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Namemethyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C15H14F3NO3/c1-21-14(20)12(19)8-11-6-7-13(22-11)9-2-4-10(5-3-9)15(16,17)18/h2-7,12H,8,19H2,1H3
InChIKeyMEDQLJGVGPVGAY-UHFFFAOYSA-N
XLogP3.01
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate (CID 170884286) is methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate is COC(=O)C(N)Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate?
The InChIKey is MEDQLJGVGPVGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-21-14(20)12(19)8-11-6-7-13(22-11)9-2-4-10(5-3-9)15(16,17)18/h2-7,12H,8,19H2,1H3.
What are the key properties of methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate?
methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate has a molecular weight of 313.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate is sourced from PubChem (CID 170884286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).