3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid

C19H21F2NO2 — CID 19776438

IUPAC3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid
SMILESO=C(O)CCNCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H21F2NO2/c20-16-7-3-14(4-8-16)18(15-5-9-17(21)10-6-15)2-1-12-22-13-11-19(23)24/h3-10,18,22H,1-2,11-13H2,(H,23,24)
InChIKeyPNJVGUZSJXQBTP-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.94
Rot. Bonds9

About 3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid

3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid (PubChem CID 19776438) has the molecular formula C19H21F2NO2 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid.

Molecular Properties

Compound Name3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid
PubChem CID19776438
Molecular FormulaC19H21F2NO2
Molecular Weight333.38 g/mol
Exact Mass333.15
IUPAC Name3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid
SMILESO=C(O)CCNCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H21F2NO2/c20-16-7-3-14(4-8-16)18(15-5-9-17(21)10-6-15)2-1-12-22-13-11-19(23)24/h3-10,18,22H,1-2,11-13H2,(H,23,24)
InChIKeyPNJVGUZSJXQBTP-UHFFFAOYSA-N
XLogP3.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid?
The IUPAC name of 3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid (CID 19776438) is 3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid.
What is the SMILES notation for 3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid?
The canonical SMILES for 3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid is O=C(O)CCNCCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid?
The InChIKey is PNJVGUZSJXQBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2/c20-16-7-3-14(4-8-16)18(15-5-9-17(21)10-6-15)2-1-12-22-13-11-19(23)24/h3-10,18,22H,1-2,11-13H2,(H,23,24).
What are the key properties of 3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid?
3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid has a molecular weight of 333.38 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(4-fluorophenyl)butylamino]propanoic acid is sourced from PubChem (CID 19776438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).