1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea

C17H19F2N3O2 — CID 111506862

IUPAC1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea
SMILESO=C(NNc1cccc(F)c1F)NC(CCCO)c1ccccc1
InChIInChI=1S/C17H19F2N3O2/c18-13-8-4-9-15(16(13)19)21-22-17(24)20-14(10-5-11-23)12-6-2-1-3-7-12/h1-4,6-9,14,21,23H,5,10-11H2,(H2,20,22,24)
InChIKeyKSWKAOXIXGJOON-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.10
Rot. Bonds7

About 1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea

1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea (PubChem CID 111506862) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea.

Molecular Properties

Compound Name1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea
PubChem CID111506862
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea
SMILESO=C(NNc1cccc(F)c1F)NC(CCCO)c1ccccc1
InChIInChI=1S/C17H19F2N3O2/c18-13-8-4-9-15(16(13)19)21-22-17(24)20-14(10-5-11-23)12-6-2-1-3-7-12/h1-4,6-9,14,21,23H,5,10-11H2,(H2,20,22,24)
InChIKeyKSWKAOXIXGJOON-UHFFFAOYSA-N
XLogP3.10
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.10
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-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
The IUPAC name of 1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea (CID 111506862) is 1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea.
What is the SMILES notation for 1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
The canonical SMILES for 1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea is O=C(NNc1cccc(F)c1F)NC(CCCO)c1ccccc1.
What is the InChIKey of 1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
The InChIKey is KSWKAOXIXGJOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c18-13-8-4-9-15(16(13)19)21-22-17(24)20-14(10-5-11-23)12-6-2-1-3-7-12/h1-4,6-9,14,21,23H,5,10-11H2,(H2,20,22,24).
What are the key properties of 1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea has a molecular weight of 335.35 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea is sourced from PubChem (CID 111506862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).