2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid

C16H16FNO3 — CID 106490964

IUPAC2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid
SMILESNCC(Cc1cccc(O)c1)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3/c17-13-6-4-12(5-7-13)16(10-18,15(20)21)9-11-2-1-3-14(19)8-11/h1-8,19H,9-10,18H2,(H,20,21)
InChIKeyWIDQHSWHQAORES-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.06
Rot. Bonds5

About 2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid

2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid (PubChem CID 106490964) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid
PubChem CID106490964
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid
SMILESNCC(Cc1cccc(O)c1)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3/c17-13-6-4-12(5-7-13)16(10-18,15(20)21)9-11-2-1-3-14(19)8-11/h1-8,19H,9-10,18H2,(H,20,21)
InChIKeyWIDQHSWHQAORES-UHFFFAOYSA-N
XLogP2.06
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid (CID 106490964) is 2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid is NCC(Cc1cccc(O)c1)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid?
The InChIKey is WIDQHSWHQAORES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c17-13-6-4-12(5-7-13)16(10-18,15(20)21)9-11-2-1-3-14(19)8-11/h1-8,19H,9-10,18H2,(H,20,21).
What are the key properties of 2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid?
2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid has a molecular weight of 289.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 106490964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).