1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea

C18H16F4N2O4 — CID 47039230

IUPAC1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCCc1cc(F)cc2c1OCOC2)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H16F4N2O4/c19-13-6-11(16-12(7-13)9-26-10-27-16)4-5-23-17(25)24-14-2-1-3-15(8-14)28-18(20,21)22/h1-3,6-8H,4-5,9-10H2,(H2,23,24,25)
InChIKeyBSGAKVWGEZZRPK-UHFFFAOYSA-N
MW400.33 g/mol
LogP3.95
Rot. Bonds5

About 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 47039230) has the molecular formula C18H16F4N2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID47039230
Molecular FormulaC18H16F4N2O4
Molecular Weight400.33 g/mol
Exact Mass400.10
IUPAC Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCCc1cc(F)cc2c1OCOC2)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H16F4N2O4/c19-13-6-11(16-12(7-13)9-26-10-27-16)4-5-23-17(25)24-14-2-1-3-15(8-14)28-18(20,21)22/h1-3,6-8H,4-5,9-10H2,(H2,23,24,25)
InChIKeyBSGAKVWGEZZRPK-UHFFFAOYSA-N
XLogP3.95
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide
CID 47039239
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea
CID 55739098
(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 94669794
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 26308531
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55841367
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 51120020
1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 47081318
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea
CID 87037058

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 47039230) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea is O=C(NCCc1cc(F)cc2c1OCOC2)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is BSGAKVWGEZZRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O4/c19-13-6-11(16-12(7-13)9-26-10-27-16)4-5-23-17(25)24-14-2-1-3-15(8-14)28-18(20,21)22/h1-3,6-8H,4-5,9-10H2,(H2,23,24,25).
What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea?
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 400.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 47039230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).