1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea

C22H16Cl2F3N3O — CID 54216294

IUPAC1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NN=C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16Cl2F3N3O/c23-17-7-1-14(2-8-17)13-20(15-3-9-18(24)10-4-15)29-30-21(31)28-19-11-5-16(6-12-19)22(25,26)27/h1-12H,13H2,(H2,28,30,31)
InChIKeyPZKQVCIFNVONNY-UHFFFAOYSA-N
MW466.29 g/mol
LogP6.78
Rot. Bonds5

About 1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea

1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 54216294) has the molecular formula C22H16Cl2F3N3O and a molecular weight of 466.29 g/mol. Its IUPAC name is 1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID54216294
Molecular FormulaC22H16Cl2F3N3O
Molecular Weight466.29 g/mol
Exact Mass465.06
IUPAC Name1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NN=C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16Cl2F3N3O/c23-17-7-1-14(2-8-17)13-20(15-3-9-18(24)10-4-15)29-30-21(31)28-19-11-5-16(6-12-19)22(25,26)27/h1-12H,13H2,(H2,28,30,31)
InChIKeyPZKQVCIFNVONNY-UHFFFAOYSA-N
XLogP6.78
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.29
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea (CID 54216294) is 1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NN=C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PZKQVCIFNVONNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3N3O/c23-17-7-1-14(2-8-17)13-20(15-3-9-18(24)10-4-15)29-30-21(31)28-19-11-5-16(6-12-19)22(25,26)27/h1-12H,13H2,(H2,28,30,31).
What are the key properties of 1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 466.29 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 54216294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).