3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea

C12H14F6N4O — CID 551794

IUPAC3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea
SMILESCc1cccc(NC(NC(=O)N(C)C)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H14F6N4O/c1-7-5-4-6-8(19-7)20-10(11(13,14)15,12(16,17)18)21-9(23)22(2)3/h4-6H,1-3H3,(H,19,20)(H,21,23)
InChIKeyIDDRLENMMZEXOM-UHFFFAOYSA-N
MW344.26 g/mol
LogP2.89
Rot. Bonds3

About 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea

3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea (PubChem CID 551794) has the molecular formula C12H14F6N4O and a molecular weight of 344.26 g/mol. Its IUPAC name is 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea
PubChem CID551794
Molecular FormulaC12H14F6N4O
Molecular Weight344.26 g/mol
Exact Mass344.11
IUPAC Name3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea
SMILESCc1cccc(NC(NC(=O)N(C)C)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H14F6N4O/c1-7-5-4-6-8(19-7)20-10(11(13,14)15,12(16,17)18)21-9(23)22(2)3/h4-6H,1-3H3,(H,19,20)(H,21,23)
InChIKeyIDDRLENMMZEXOM-UHFFFAOYSA-N
XLogP2.89
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea (CID 551794) is 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea is Cc1cccc(NC(NC(=O)N(C)C)(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea?
The InChIKey is IDDRLENMMZEXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N4O/c1-7-5-4-6-8(19-7)20-10(11(13,14)15,12(16,17)18)21-9(23)22(2)3/h4-6H,1-3H3,(H,19,20)(H,21,23).
What are the key properties of 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea?
3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea has a molecular weight of 344.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 551794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).