3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid

C16H16FNO2 — CID 24825497

IUPAC3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc(F)c2)cc1
InChIInChI=1S/C16H16FNO2/c17-14-3-1-2-13(10-14)11-18-15-7-4-12(5-8-15)6-9-16(19)20/h1-5,7-8,10,18H,6,9,11H2,(H,19,20)
InChIKeyBEDDMAWVXRZLSZ-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.45
Rot. Bonds6

About 3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid

3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid (PubChem CID 24825497) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid
PubChem CID24825497
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc(F)c2)cc1
InChIInChI=1S/C16H16FNO2/c17-14-3-1-2-13(10-14)11-18-15-7-4-12(5-8-15)6-9-16(19)20/h1-5,7-8,10,18H,6,9,11H2,(H,19,20)
InChIKeyBEDDMAWVXRZLSZ-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid (CID 24825497) is 3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2cccc(F)c2)cc1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid?
The InChIKey is BEDDMAWVXRZLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c17-14-3-1-2-13(10-14)11-18-15-7-4-12(5-8-15)6-9-16(19)20/h1-5,7-8,10,18H,6,9,11H2,(H,19,20).
What are the key properties of 3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid?
3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).