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

C17H20FN3O2 — CID 111456115

IUPAC1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea
SMILESO=C(NNc1ccc(F)cc1)NC(CCCO)c1ccccc1
InChIInChI=1S/C17H20FN3O2/c18-14-8-10-15(11-9-14)20-21-17(23)19-16(7-4-12-22)13-5-2-1-3-6-13/h1-3,5-6,8-11,16,20,22H,4,7,12H2,(H2,19,21,23)
InChIKeyPALQSUHTBGGFPW-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.97
Rot. Bonds7

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

1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea (PubChem CID 111456115) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea.

Molecular Properties

Compound Name1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea
PubChem CID111456115
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea
SMILESO=C(NNc1ccc(F)cc1)NC(CCCO)c1ccccc1
InChIInChI=1S/C17H20FN3O2/c18-14-8-10-15(11-9-14)20-21-17(23)19-16(7-4-12-22)13-5-2-1-3-6-13/h1-3,5-6,8-11,16,20,22H,4,7,12H2,(H2,19,21,23)
InChIKeyPALQSUHTBGGFPW-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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-[3-(Difluoromethyl)phenyl]-3-(4-hydroxy-1-phenylbutyl)urea
CID 56795055
N-(1-benzyl-2-hydroxyethyl)-N'-(3-fluorophenyl)urea
CID 3810759
1-(3-fluorophenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 40598250
1-(3-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 40598257
1-Benzyl-3-(4-fluoroanilino)urea
CID 47127723
1-(4-Fluorophenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 56795013
1-(4-Fluoro-2-methylphenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 56795035
1-(4-Fluorophenyl)-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 60471152
1-(3,4-Difluorophenyl)-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 60471154
1-(2-Fluorophenyl)-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 60471404
1-(3,5-Difluorophenyl)-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 60471406
1-(2,4-Difluorophenyl)-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 60471579

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
The IUPAC name of 1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea (CID 111456115) is 1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea.
What is the SMILES notation for 1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
The canonical SMILES for 1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea is O=C(NNc1ccc(F)cc1)NC(CCCO)c1ccccc1.
What is the InChIKey of 1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
The InChIKey is PALQSUHTBGGFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-14-8-10-15(11-9-14)20-21-17(23)19-16(7-4-12-22)13-5-2-1-3-6-13/h1-3,5-6,8-11,16,20,22H,4,7,12H2,(H2,19,21,23).
What are the key properties of 1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea?
1-(4-fluoroanilino)-3-(4-hydroxy-1-phenylbutyl)urea has a molecular weight of 317.36 g/mol, XLogP of 2.97, 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-1-phenylbutyl)urea is sourced from PubChem (CID 111456115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).