1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea

C11H15F2N3O2 — CID 99838395

IUPAC1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCCOC(F)F)NCc1cccnc1
InChIInChI=1S/C11H15F2N3O2/c12-10(13)18-6-2-5-15-11(17)16-8-9-3-1-4-14-7-9/h1,3-4,7,10H,2,5-6,8H2,(H2,15,16,17)
InChIKeyJWIAQLCBMHDERU-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.51
Rot. Bonds7

About 1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea

1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 99838395) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID99838395
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCCOC(F)F)NCc1cccnc1
InChIInChI=1S/C11H15F2N3O2/c12-10(13)18-6-2-5-15-11(17)16-8-9-3-1-4-14-7-9/h1,3-4,7,10H,2,5-6,8H2,(H2,15,16,17)
InChIKeyJWIAQLCBMHDERU-UHFFFAOYSA-N
XLogP1.51
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Urea, (3-pyridinylmethyl)-
CID 118929
1-Cyclohexyl-3-(pyridin-4-ylmethyl)urea
CID 888059
1-Cyclohexyl-3-(3-pyridylmethyl)urea
CID 650313
1-Phenyl-3-(3-pyridylmethyl)urea
CID 853670
N-(tert-butyl)-N'-(3-pyridylmethyl)urea
CID 290474
1,1'-Hexamethylenebis(3-(3-pyridylmethyl)urea)
CID 3099034
1-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 659564
1-(Pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 970698
N-(3-pyridinylmethyl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 5196927
2,2,2-trifluoro-N-(2-(4-pyridyl)ethyl)acetamide
CID 735061
N-3-pyridinyl-N'-(2,2,2-trifluoroethyl)urea
CID 935459
Urea, N,N'-bis(3-pyridinylmethyl)-
CID 170234

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea (CID 99838395) is 1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCCCOC(F)F)NCc1cccnc1.
What is the InChIKey of 1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is JWIAQLCBMHDERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c12-10(13)18-6-2-5-15-11(17)16-8-9-3-1-4-14-7-9/h1,3-4,7,10H,2,5-6,8H2,(H2,15,16,17).
What are the key properties of 1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea?
1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 259.26 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)propyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 99838395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).