1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C17H15F3N2O3 — CID 60543221

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2c1OCCO2
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)12-4-1-3-11(9-12)10-21-16(23)22-13-5-2-6-14-15(13)25-8-7-24-14/h1-6,9H,7-8,10H2,(H2,21,22,23)
InChIKeySAXSCRHNGRZOOB-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.80
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 60543221) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID60543221
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2c1OCCO2
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)12-4-1-3-11(9-12)10-21-16(23)22-13-5-2-6-14-15(13)25-8-7-24-14/h1-6,9H,7-8,10H2,(H2,21,22,23)
InChIKeySAXSCRHNGRZOOB-UHFFFAOYSA-N
XLogP3.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dichlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4678007
1-(2,3-dihydro-1-benzofuran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 11209886
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-(2-pyrazol-1-ylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 47040921
2-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 47077609
1-[2-(diethylamino)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-5-yl)urea
CID 60545632
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
1-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 113217836
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 60543221) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is SAXSCRHNGRZOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c18-17(19,20)12-4-1-3-11(9-12)10-21-16(23)22-13-5-2-6-14-15(13)25-8-7-24-14/h1-6,9H,7-8,10H2,(H2,21,22,23).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 352.31 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 60543221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).