1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea

C13H14F2N2O — CID 169150534

IUPAC1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)NC12CC(F)(C1)C2
InChIInChI=1S/C13H14F2N2O/c14-10-3-1-2-9(4-10)5-16-11(18)17-13-6-12(15,7-13)8-13/h1-4H,5-8H2,(H2,16,17,18)
InChIKeyIWRPXCOPLAEAIF-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.27
Rot. Bonds3

About 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea

1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea (PubChem CID 169150534) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea
PubChem CID169150534
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)NC12CC(F)(C1)C2
InChIInChI=1S/C13H14F2N2O/c14-10-3-1-2-9(4-10)5-16-11(18)17-13-6-12(15,7-13)8-13/h1-4H,5-8H2,(H2,16,17,18)
InChIKeyIWRPXCOPLAEAIF-UHFFFAOYSA-N
XLogP2.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea (CID 169150534) is 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea is O=C(NCc1cccc(F)c1)NC12CC(F)(C1)C2.
What is the InChIKey of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is IWRPXCOPLAEAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c14-10-3-1-2-9(4-10)5-16-11(18)17-13-6-12(15,7-13)8-13/h1-4H,5-8H2,(H2,16,17,18).
What are the key properties of 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea?
1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 252.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 169150534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).