3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

C15H17F3N2O4 — CID 71796144

IUPAC3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(Nc1ccc2c(c1)OCO2)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)8-20(11-3-5-22-6-4-11)14(21)19-10-1-2-12-13(7-10)24-9-23-12/h1-2,7,11H,3-6,8-9H2,(H,19,21)
InChIKeyDOZVMKSPDJOFRT-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.99
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 71796144) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID71796144
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C(Nc1ccc2c(c1)OCO2)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)8-20(11-3-5-22-6-4-11)14(21)19-10-1-2-12-13(7-10)24-9-23-12/h1-2,7,11H,3-6,8-9H2,(H,19,21)
InChIKeyDOZVMKSPDJOFRT-UHFFFAOYSA-N
XLogP2.99
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)oxolane-3-carboxamide
CID 110863146
3-(3,4-difluorophenyl)-1-ethyl-1-(oxan-4-yl)urea
CID 118783245
3-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1-methylurea
CID 51301770
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914988
1-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143748
N-(1,3-benzodioxol-5-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetamide
CID 2319923
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-(trifluoromethyl)phenyl]formamide
CID 22245929
2-[acetyl(cycloheptyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113166420
2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid
CID 43655636
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (CID 71796144) is 3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is O=C(Nc1ccc2c(c1)OCO2)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is DOZVMKSPDJOFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c16-15(17,18)8-20(11-3-5-22-6-4-11)14(21)19-10-1-2-12-13(7-10)24-9-23-12/h1-2,7,11H,3-6,8-9H2,(H,19,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 346.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 71796144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).