1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea

C12H15F3N2O3 — CID 111509592

IUPAC1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NCc1c(F)cccc1OC(F)F
InChIInChI=1S/C12H15F3N2O3/c13-9-3-1-4-10(20-11(14)15)8(9)7-17-12(19)16-5-2-6-18/h1,3-4,11,18H,2,5-7H2,(H2,16,17,19)
InChIKeyWLZSDLVCFCWTDY-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.61
Rot. Bonds7

About 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea

1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea (PubChem CID 111509592) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea
PubChem CID111509592
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NCc1c(F)cccc1OC(F)F
InChIInChI=1S/C12H15F3N2O3/c13-9-3-1-4-10(20-11(14)15)8(9)7-17-12(19)16-5-2-6-18/h1,3-4,11,18H,2,5-7H2,(H2,16,17,19)
InChIKeyWLZSDLVCFCWTDY-UHFFFAOYSA-N
XLogP1.61
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111509604
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111540945
1-[2-(2-fluorophenoxy)propyl]-3-(3-hydroxypropyl)urea
CID 111508672
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]furan-3-carboxamide
CID 71985921
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1H-pyrazole-5-carboxamide
CID 71985919
2-(difluoromethoxy)-N-(6-hydroxyhexyl)benzamide
CID 103918835
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]oxane-3-carboxamide
CID 71985920
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 71985912
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 71985913
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111498118
2,6-difluoro-N-(3-hydroxypropyl)benzamide
CID 5203738
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111714283

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea (CID 111509592) is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea is O=C(NCCCO)NCc1c(F)cccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea?
The InChIKey is WLZSDLVCFCWTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-9-3-1-4-10(20-11(14)15)8(9)7-17-12(19)16-5-2-6-18/h1,3-4,11,18H,2,5-7H2,(H2,16,17,19).
What are the key properties of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea?
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea has a molecular weight of 292.26 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 111509592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).