methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate

C17H14F3NO4 — CID 4587302

IUPACmethyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(NC(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO4/c1-25-15(23)16(24,17(18,19)20)12-7-9-13(10-8-12)21-14(22)11-5-3-2-4-6-11/h2-10,24H,1H3,(H,21,22)
InChIKeyCXAQCAXBWWNAEM-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.86
Rot. Bonds4

About methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 4587302) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID4587302
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Namemethyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(NC(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO4/c1-25-15(23)16(24,17(18,19)20)12-7-9-13(10-8-12)21-14(22)11-5-3-2-4-6-11/h2-10,24H,1H3,(H,21,22)
InChIKeyCXAQCAXBWWNAEM-UHFFFAOYSA-N
XLogP2.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 4587302) is methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)C(O)(c1ccc(NC(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is CXAQCAXBWWNAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-25-15(23)16(24,17(18,19)20)12-7-9-13(10-8-12)21-14(22)11-5-3-2-4-6-11/h2-10,24H,1H3,(H,21,22).
What are the key properties of methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 353.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzamidophenyl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 4587302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).