1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea

C17H20F2N2O2 — CID 22932395

IUPAC1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea
SMILESO=C(Nc1cc(F)c(O)c(F)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20F2N2O2/c18-13-4-12(5-14(19)15(13)22)20-16(23)21-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,22H,1-3,6-8H2,(H2,20,21,23)
InChIKeyAJZABJVKDXPOQI-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.76
Rot. Bonds2

About 1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea

1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea (PubChem CID 22932395) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea
PubChem CID22932395
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea
SMILESO=C(Nc1cc(F)c(O)c(F)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20F2N2O2/c18-13-4-12(5-14(19)15(13)22)20-16(23)21-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,22H,1-3,6-8H2,(H2,20,21,23)
InChIKeyAJZABJVKDXPOQI-UHFFFAOYSA-N
XLogP3.76
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea (CID 22932395) is 1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea is O=C(Nc1cc(F)c(O)c(F)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea?
The InChIKey is AJZABJVKDXPOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c18-13-4-12(5-14(19)15(13)22)20-16(23)21-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,22H,1-3,6-8H2,(H2,20,21,23).
What are the key properties of 1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea?
1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea has a molecular weight of 322.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea is sourced from PubChem (CID 22932395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).