1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea

C13H10ClF3N4O — CID 901027

IUPAC1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NNc1cccc(Cl)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10ClF3N4O/c14-10-5-2-6-11(19-10)20-21-12(22)18-9-4-1-3-8(7-9)13(15,16)17/h1-7H,(H,19,20)(H2,18,21,22)
InChIKeyJXEUAKHEVBEMEH-UHFFFAOYSA-N
MW330.70 g/mol
LogP3.90
Rot. Bonds3

About 1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea

1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 901027) has the molecular formula C13H10ClF3N4O and a molecular weight of 330.70 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID901027
Molecular FormulaC13H10ClF3N4O
Molecular Weight330.70 g/mol
Exact Mass330.05
IUPAC Name1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NNc1cccc(Cl)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10ClF3N4O/c14-10-5-2-6-11(19-10)20-21-12(22)18-9-4-1-3-8(7-9)13(15,16)17/h1-7H,(H,19,20)(H2,18,21,22)
InChIKeyJXEUAKHEVBEMEH-UHFFFAOYSA-N
XLogP3.90
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea (CID 901027) is 1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NNc1cccc(Cl)n1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JXEUAKHEVBEMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O/c14-10-5-2-6-11(19-10)20-21-12(22)18-9-4-1-3-8(7-9)13(15,16)17/h1-7H,(H,19,20)(H2,18,21,22).
What are the key properties of 1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 330.70 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)amino]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 901027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).