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

C21H27F3N2O3 — CID 2160656

IUPAC1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H27F3N2O3/c22-20(23,24)21(28-17-13-7-8-14-18(17)29-21)25-19(27)26(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2,(H,25,27)
InChIKeyIELCIEYOGRWCOY-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.35
Rot. Bonds3

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

1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160656) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160656
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H27F3N2O3/c22-20(23,24)21(28-17-13-7-8-14-18(17)29-21)25-19(27)26(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2,(H,25,27)
InChIKeyIELCIEYOGRWCOY-UHFFFAOYSA-N
XLogP5.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160656) is 1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is IELCIEYOGRWCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c22-20(23,24)21(28-17-13-7-8-14-18(17)29-21)25-19(27)26(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2,(H,25,27).
What are the key properties of 1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 412.45 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).