1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C17H13F3N2O5 — CID 2160645

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C17H13F3N2O5/c18-16(19,20)17(26-12-3-1-2-4-13(12)27-17)22-15(23)21-8-10-5-6-11-14(7-10)25-9-24-11/h1-7H,8-9H2,(H2,21,22,23)
InChIKeyUBWCDBRWDKSHAQ-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.90
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160645) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160645
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C17H13F3N2O5/c18-16(19,20)17(26-12-3-1-2-4-13(12)27-17)22-15(23)21-8-10-5-6-11-14(7-10)25-9-24-11/h1-7H,8-9H2,(H2,21,22,23)
InChIKeyUBWCDBRWDKSHAQ-UHFFFAOYSA-N
XLogP2.90
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903510
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 51114097
N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 5086006
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea
CID 108868905
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79805023
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160645) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(NCc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is UBWCDBRWDKSHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c18-16(19,20)17(26-12-3-1-2-4-13(12)27-17)22-15(23)21-8-10-5-6-11-14(7-10)25-9-24-11/h1-7H,8-9H2,(H2,21,22,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 382.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).