3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea

C17H20ClF3N2O3 — CID 3534677

IUPAC3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea
SMILESCCN(C(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1)C1CCCCC1
InChIInChI=1S/C17H20ClF3N2O3/c1-2-23(12-6-4-3-5-7-12)15(24)22-17(16(19,20)21)25-13-9-8-11(18)10-14(13)26-17/h8-10,12H,2-7H2,1H3,(H,22,24)
InChIKeyKNZSSDKDNXUDIA-UHFFFAOYSA-N
MW392.81 g/mol
LogP4.69
Rot. Bonds3

About 3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea

3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea (PubChem CID 3534677) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is 3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea.

Molecular Properties

Compound Name3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea
PubChem CID3534677
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Name3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea
SMILESCCN(C(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1)C1CCCCC1
InChIInChI=1S/C17H20ClF3N2O3/c1-2-23(12-6-4-3-5-7-12)15(24)22-17(16(19,20)21)25-13-9-8-11(18)10-14(13)26-17/h8-10,12H,2-7H2,1H3,(H,22,24)
InChIKeyKNZSSDKDNXUDIA-UHFFFAOYSA-N
XLogP4.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea?
The IUPAC name of 3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea (CID 3534677) is 3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea.
What is the SMILES notation for 3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea?
The canonical SMILES for 3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea is CCN(C(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1)C1CCCCC1.
What is the InChIKey of 3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea?
The InChIKey is KNZSSDKDNXUDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-2-23(12-6-4-3-5-7-12)15(24)22-17(16(19,20)21)25-13-9-8-11(18)10-14(13)26-17/h8-10,12H,2-7H2,1H3,(H,22,24).
What are the key properties of 3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea?
3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea has a molecular weight of 392.81 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1-cyclohexyl-1-ethylurea is sourced from PubChem (CID 3534677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).