1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea

C13H8Cl2F3N3O — CID 2781458

IUPAC1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C13H8Cl2F3N3O/c14-8-2-1-3-9(6-8)19-12(22)21-11-5-7(13(16,17)18)4-10(15)20-11/h1-6H,(H2,19,20,21,22)
InChIKeyMXORHTVTLMQVCT-UHFFFAOYSA-N
MW350.13 g/mol
LogP5.05
Rot. Bonds2

About 1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea

1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 2781458) has the molecular formula C13H8Cl2F3N3O and a molecular weight of 350.13 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID2781458
Molecular FormulaC13H8Cl2F3N3O
Molecular Weight350.13 g/mol
Exact Mass349.00
IUPAC Name1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C13H8Cl2F3N3O/c14-8-2-1-3-9(6-8)19-12(22)21-11-5-7(13(16,17)18)4-10(15)20-11/h1-6H,(H2,19,20,21,22)
InChIKeyMXORHTVTLMQVCT-UHFFFAOYSA-N
XLogP5.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.13
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Mat2A-IN-9
CID 153608878
1-(3,4-Dichlorophenyl)-3-(6-methylpyridin-2-yl)urea
CID 684089
1-(3-Chlorophenyl)-3-(3-methylpyridin-2-yl)urea
CID 836690
1-(4-Chloro-phenyl)-3-(4-methyl-pyridin-2-YL)-urea
CID 790715
1-(4-Chlorophenyl)-3-(6-methylpyridin-2-yl)urea
CID 836687
1-(2-chlorophenyl)-4-(methylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 147416416
N-(3-Chlorophenyl)-N'-(2-pyridinyl)urea
CID 564990
2-(6-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide
CID 901027
N-(3-chloro-4-fluorophenyl)-N'-(5-chloro-2-pyridinyl)urea
CID 6469448
N-(3-chlorophenyl)-N'-(5-chloro-2-pyridinyl)urea
CID 878385
1-(4-Chlorophenyl)-3-(6-phenyl-2-pyridinyl)urea
CID 155436648
4-[(tert-butyl)amino]-1-(2-chloro-phenyl)-7-(trifluoromethyl)pyrido-[2,3-d]pyrimidin-2(1H)-one
CID 153608581

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea (CID 2781458) is 1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea is O=C(Nc1cccc(Cl)c1)Nc1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is MXORHTVTLMQVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N3O/c14-8-2-1-3-9(6-8)19-12(22)21-11-5-7(13(16,17)18)4-10(15)20-11/h1-6H,(H2,19,20,21,22).
What are the key properties of 1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea?
1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 350.13 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 2781458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).