1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea

C17H20FN3O2 — CID 111455899

IUPAC1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea
SMILESO=C(NCC(CCO)c1ccccc1)NNc1ccc(F)cc1
InChIInChI=1S/C17H20FN3O2/c18-15-6-8-16(9-7-15)20-21-17(23)19-12-14(10-11-22)13-4-2-1-3-5-13/h1-9,14,20,22H,10-12H2,(H2,19,21,23)
InChIKeyOAXOAENNIZLHIE-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.62
Rot. Bonds7

About 1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea

1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea (PubChem CID 111455899) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea.

Molecular Properties

Compound Name1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea
PubChem CID111455899
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea
SMILESO=C(NCC(CCO)c1ccccc1)NNc1ccc(F)cc1
InChIInChI=1S/C17H20FN3O2/c18-15-6-8-16(9-7-15)20-21-17(23)19-12-14(10-11-22)13-4-2-1-3-5-13/h1-9,14,20,22H,10-12H2,(H2,19,21,23)
InChIKeyOAXOAENNIZLHIE-UHFFFAOYSA-N
XLogP2.62
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea?
The IUPAC name of 1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea (CID 111455899) is 1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea.
What is the SMILES notation for 1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea?
The canonical SMILES for 1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea is O=C(NCC(CCO)c1ccccc1)NNc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea?
The InChIKey is OAXOAENNIZLHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-15-6-8-16(9-7-15)20-21-17(23)19-12-14(10-11-22)13-4-2-1-3-5-13/h1-9,14,20,22H,10-12H2,(H2,19,21,23).
What are the key properties of 1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea?
1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea has a molecular weight of 317.36 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoroanilino)-3-(4-hydroxy-2-phenylbutyl)urea is sourced from PubChem (CID 111455899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).