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

C16H19F3N2O3 — CID 713257

IUPAC1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCN(C(=O)NC1(C(F)(F)F)Oc2ccccc2O1)C1CCCCC1
InChIInChI=1S/C16H19F3N2O3/c1-21(11-7-3-2-4-8-11)14(22)20-16(15(17,18)19)23-12-9-5-6-10-13(12)24-16/h5-6,9-11H,2-4,7-8H2,1H3,(H,20,22)
InChIKeyBKCHIACLMAWUSO-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.65
Rot. Bonds2

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

1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 713257) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID713257
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCN(C(=O)NC1(C(F)(F)F)Oc2ccccc2O1)C1CCCCC1
InChIInChI=1S/C16H19F3N2O3/c1-21(11-7-3-2-4-8-11)14(22)20-16(15(17,18)19)23-12-9-5-6-10-13(12)24-16/h5-6,9-11H,2-4,7-8H2,1H3,(H,20,22)
InChIKeyBKCHIACLMAWUSO-UHFFFAOYSA-N
XLogP3.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 713257) is 1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is CN(C(=O)NC1(C(F)(F)F)Oc2ccccc2O1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is BKCHIACLMAWUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-21(11-7-3-2-4-8-11)14(22)20-16(15(17,18)19)23-12-9-5-6-10-13(12)24-16/h5-6,9-11H,2-4,7-8H2,1H3,(H,20,22).
What are the key properties of 1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 344.33 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 713257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).