1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea

C22H15F3N2O — CID 155819089

IUPAC1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)18-6-9-19(10-7-18)26-21(28)27-20-8-5-16-11-14-3-1-2-4-15(14)12-17(16)13-20/h1-13H,(H2,26,27,28)
InChIKeyQKZDPIUUYUOBBP-UHFFFAOYSA-N
MW380.37 g/mol
LogP6.66
Rot. Bonds2

About 1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea

1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 155819089) has the molecular formula C22H15F3N2O and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID155819089
Molecular FormulaC22H15F3N2O
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)18-6-9-19(10-7-18)26-21(28)27-20-8-5-16-11-14-3-1-2-4-15(14)12-17(16)13-20/h1-13H,(H2,26,27,28)
InChIKeyQKZDPIUUYUOBBP-UHFFFAOYSA-N
XLogP6.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 56.66
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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CID 255653
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CID 295006
Urea, 1-(1-naphthyl)-3-phenyl-
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1,3-Bis(1-naphthyl)urea
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1-Naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 292798
N-[4''-(trifluoromethyl)-4-biphenylyl]urea
CID 11623295
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1-(Naphthalen-1-yl)-3-(m-tolyl)urea
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CID 143694
1-(Naphthalen-2-yl)-3-(2-(3-(prop-1-en-2-yl)phenyl)propan-2-yl)urea
CID 67473122
1-(4-Chlorophenyl)-3-(3-naphthalen-2-ylphenyl)urea
CID 135376334

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea (CID 155819089) is 1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2cc3ccccc3cc2c1.
What is the InChIKey of 1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is QKZDPIUUYUOBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O/c23-22(24,25)18-6-9-19(10-7-18)26-21(28)27-20-8-5-16-11-14-3-1-2-4-15(14)12-17(16)13-20/h1-13H,(H2,26,27,28).
What are the key properties of 1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea?
1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 380.37 g/mol, XLogP of 6.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-2-yl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155819089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).