1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C15H17F3N2O — CID 162524361

IUPAC1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCC12CC(NC(=O)NCc3cccc(C(F)(F)F)c3)(C1)C2
InChIInChI=1S/C15H17F3N2O/c1-13-7-14(8-13,9-13)20-12(21)19-6-10-3-2-4-11(5-10)15(16,17)18/h2-5H,6-9H2,1H3,(H2,19,20,21)
InChIKeyKJARIMOWRIPRDX-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.45
Rot. Bonds3

About 1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 162524361) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID162524361
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCC12CC(NC(=O)NCc3cccc(C(F)(F)F)c3)(C1)C2
InChIInChI=1S/C15H17F3N2O/c1-13-7-14(8-13,9-13)20-12(21)19-6-10-3-2-4-11(5-10)15(16,17)18/h2-5H,6-9H2,1H3,(H2,19,20,21)
InChIKeyKJARIMOWRIPRDX-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 162524361) is 1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is CC12CC(NC(=O)NCc3cccc(C(F)(F)F)c3)(C1)C2.
What is the InChIKey of 1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is KJARIMOWRIPRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-13-7-14(8-13,9-13)20-12(21)19-6-10-3-2-4-11(5-10)15(16,17)18/h2-5H,6-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 298.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 162524361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).