1-anthracen-1-yl-3-(4-fluorophenyl)urea

C21H15FN2O — CID 171396682

IUPAC1-anthracen-1-yl-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H15FN2O/c22-17-8-10-18(11-9-17)23-21(25)24-20-7-3-6-16-12-14-4-1-2-5-15(14)13-19(16)20/h1-13H,(H2,23,24,25)
InChIKeyKDROZKMEXDGODH-UHFFFAOYSA-N
MW330.36 g/mol
LogP5.78
Rot. Bonds2

About 1-anthracen-1-yl-3-(4-fluorophenyl)urea

1-anthracen-1-yl-3-(4-fluorophenyl)urea (PubChem CID 171396682) has the molecular formula C21H15FN2O and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-anthracen-1-yl-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-anthracen-1-yl-3-(4-fluorophenyl)urea
PubChem CID171396682
Molecular FormulaC21H15FN2O
Molecular Weight330.36 g/mol
Exact Mass330.12
IUPAC Name1-anthracen-1-yl-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H15FN2O/c22-17-8-10-18(11-9-17)23-21(25)24-20-7-3-6-16-12-14-4-1-2-5-15(14)13-19(16)20/h1-13H,(H2,23,24,25)
InChIKeyKDROZKMEXDGODH-UHFFFAOYSA-N
XLogP5.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.36
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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1,3-Bis(1-naphthyl)urea
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1-Naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-1-yl-3-(4-fluorophenyl)urea?
The IUPAC name of 1-anthracen-1-yl-3-(4-fluorophenyl)urea (CID 171396682) is 1-anthracen-1-yl-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-anthracen-1-yl-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-anthracen-1-yl-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1cccc2cc3ccccc3cc12.
What is the InChIKey of 1-anthracen-1-yl-3-(4-fluorophenyl)urea?
The InChIKey is KDROZKMEXDGODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O/c22-17-8-10-18(11-9-17)23-21(25)24-20-7-3-6-16-12-14-4-1-2-5-15(14)13-19(16)20/h1-13H,(H2,23,24,25).
What are the key properties of 1-anthracen-1-yl-3-(4-fluorophenyl)urea?
1-anthracen-1-yl-3-(4-fluorophenyl)urea has a molecular weight of 330.36 g/mol, XLogP of 5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-1-yl-3-(4-fluorophenyl)urea is sourced from PubChem (CID 171396682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).