1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea

C15H21F2N3O2 — CID 154839017

IUPAC1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea
SMILESCCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1
InChIInChI=1S/C15H21F2N3O2/c1-3-22-12-6-4-5-11(18-12)19-13(21)20-14(2)7-9-15(16,17)10-8-14/h4-6H,3,7-10H2,1-2H3,(H2,18,19,20,21)
InChIKeyXBOKJCMPFHTESL-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.57
Rot. Bonds4

About 1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea

1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea (PubChem CID 154839017) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea
PubChem CID154839017
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea
SMILESCCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1
InChIInChI=1S/C15H21F2N3O2/c1-3-22-12-6-4-5-11(18-12)19-13(21)20-14(2)7-9-15(16,17)10-8-14/h4-6H,3,7-10H2,1-2H3,(H2,18,19,20,21)
InChIKeyXBOKJCMPFHTESL-UHFFFAOYSA-N
XLogP3.57
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea?
The IUPAC name of 1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea (CID 154839017) is 1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea.
What is the SMILES notation for 1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea?
The canonical SMILES for 1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea is CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1.
What is the InChIKey of 1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea?
The InChIKey is XBOKJCMPFHTESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-3-22-12-6-4-5-11(18-12)19-13(21)20-14(2)7-9-15(16,17)10-8-14/h4-6H,3,7-10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea?
1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea has a molecular weight of 313.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoro-1-methylcyclohexyl)-3-(6-ethoxy-2-pyridinyl)urea is sourced from PubChem (CID 154839017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).