2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid

C17H18FNO3 — CID 3282648

IUPAC2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCC(NCc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C17H18FNO3/c1-12(17(20)21)19-10-13-4-8-16(9-5-13)22-11-14-2-6-15(18)7-3-14/h2-9,12,19H,10-11H2,1H3,(H,20,21)
InChIKeyBXQPANPAJZBEQX-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.97
Rot. Bonds7

About 2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid

2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 3282648) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
PubChem CID3282648
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCC(NCc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C17H18FNO3/c1-12(17(20)21)19-10-13-4-8-16(9-5-13)22-11-14-2-6-15(18)7-3-14/h2-9,12,19H,10-11H2,1H3,(H,20,21)
InChIKeyBXQPANPAJZBEQX-UHFFFAOYSA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid (CID 3282648) is 2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid is CC(NCc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is BXQPANPAJZBEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-12(17(20)21)19-10-13-4-8-16(9-5-13)22-11-14-2-6-15(18)7-3-14/h2-9,12,19H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 303.33 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 3282648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).