2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid

C16H16FNO2 — CID 79419262

IUPAC2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid
SMILESCc1cccc(CC(Cc2ccc(F)cc2)C(=O)O)n1
InChIInChI=1S/C16H16FNO2/c1-11-3-2-4-15(18-11)10-13(16(19)20)9-12-5-7-14(17)8-6-12/h2-8,13H,9-10H2,1H3,(H,19,20)
InChIKeyQBXOAQPCSMKBLB-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.02
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid

2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid (PubChem CID 79419262) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid
PubChem CID79419262
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid
SMILESCc1cccc(CC(Cc2ccc(F)cc2)C(=O)O)n1
InChIInChI=1S/C16H16FNO2/c1-11-3-2-4-15(18-11)10-13(16(19)20)9-12-5-7-14(17)8-6-12/h2-8,13H,9-10H2,1H3,(H,19,20)
InChIKeyQBXOAQPCSMKBLB-UHFFFAOYSA-N
XLogP3.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid (CID 79419262) is 2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid is Cc1cccc(CC(Cc2ccc(F)cc2)C(=O)O)n1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid?
The InChIKey is QBXOAQPCSMKBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11-3-2-4-15(18-11)10-13(16(19)20)9-12-5-7-14(17)8-6-12/h2-8,13H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid?
2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid is sourced from PubChem (CID 79419262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).