1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea

C15H15F3N2O — CID 169150560

IUPAC1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
SMILESO=C(NCc1cccc(C=C(F)F)c1)NC12CC(F)(C1)C2
InChIInChI=1S/C15H15F3N2O/c16-12(17)5-10-2-1-3-11(4-10)6-19-13(21)20-15-7-14(18,8-15)9-15/h1-5H,6-9H2,(H2,19,20,21)
InChIKeyNZAWGLGCXMTDHM-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.37
Rot. Bonds4

About 1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea

1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea (PubChem CID 169150560) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea.

Molecular Properties

Compound Name1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
PubChem CID169150560
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
SMILESO=C(NCc1cccc(C=C(F)F)c1)NC12CC(F)(C1)C2
InChIInChI=1S/C15H15F3N2O/c16-12(17)5-10-2-1-3-11(4-10)6-19-13(21)20-15-7-14(18,8-15)9-15/h1-5H,6-9H2,(H2,19,20,21)
InChIKeyNZAWGLGCXMTDHM-UHFFFAOYSA-N
XLogP3.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
The IUPAC name of 1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea (CID 169150560) is 1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea.
What is the SMILES notation for 1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
The canonical SMILES for 1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea is O=C(NCc1cccc(C=C(F)F)c1)NC12CC(F)(C1)C2.
What is the InChIKey of 1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
The InChIKey is NZAWGLGCXMTDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c16-12(17)5-10-2-1-3-11(4-10)6-19-13(21)20-15-7-14(18,8-15)9-15/h1-5H,6-9H2,(H2,19,20,21).
What are the key properties of 1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea has a molecular weight of 296.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2-difluoroethenyl)phenyl]methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea is sourced from PubChem (CID 169150560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).