1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea

C17H19F2N3O2 — CID 111456124

IUPAC1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea
SMILESO=C(NNc1c(F)cccc1F)NC(CCCO)c1ccccc1
InChIInChI=1S/C17H19F2N3O2/c18-13-8-4-9-14(19)16(13)21-22-17(24)20-15(10-5-11-23)12-6-2-1-3-7-12/h1-4,6-9,15,21,23H,5,10-11H2,(H2,20,22,24)
InChIKeyBSXDLZCJKXCAEH-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.10
Rot. Bonds7

About 1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea

1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea (PubChem CID 111456124) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea.

Molecular Properties

Compound Name1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea
PubChem CID111456124
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea
SMILESO=C(NNc1c(F)cccc1F)NC(CCCO)c1ccccc1
InChIInChI=1S/C17H19F2N3O2/c18-13-8-4-9-14(19)16(13)21-22-17(24)20-15(10-5-11-23)12-6-2-1-3-7-12/h1-4,6-9,15,21,23H,5,10-11H2,(H2,20,22,24)
InChIKeyBSXDLZCJKXCAEH-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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Related Compounds

1-(4-Fluorophenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 56795013
1-(2,6-Difluorophenyl)-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 60471124
1-(2,3-Difluorophenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 72002521
1-(4-Hydroxy-1-phenylbutyl)-3-(2,4,5-trifluorophenyl)urea
CID 72040701
1-(4-fluorophenyl)-3-[(1R)-4-hydroxy-1-phenylbutyl]urea
CID 95635533
1-(4-fluorophenyl)-3-[(1S)-4-hydroxy-1-phenylbutyl]urea
CID 95635534
1-[(1R)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea
CID 95981536
1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea
CID 95981537
1-(2,3-difluorophenyl)-3-[(1R)-4-hydroxy-1-phenylbutyl]urea
CID 96416222
1-(2,3-difluorophenyl)-3-[(1S)-4-hydroxy-1-phenylbutyl]urea
CID 96416223
1-[2-Fluoro-5-(trifluoromethyl)anilino]-3-(5-hydroxypentan-2-yl)urea
CID 109390125
1-[1-(2,3-Difluorophenyl)ethyl]-3-(4-hydroxy-1-phenylbutyl)urea
CID 109917729

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
The IUPAC name of 1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea (CID 111456124) is 1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea.
What is the SMILES notation for 1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
The canonical SMILES for 1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea is O=C(NNc1c(F)cccc1F)NC(CCCO)c1ccccc1.
What is the InChIKey of 1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
The InChIKey is BSXDLZCJKXCAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c18-13-8-4-9-14(19)16(13)21-22-17(24)20-15(10-5-11-23)12-6-2-1-3-7-12/h1-4,6-9,15,21,23H,5,10-11H2,(H2,20,22,24).
What are the key properties of 1-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
1-(2,6-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-(2,6-difluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea is sourced from PubChem (CID 111456124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).