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

C12H12ClF3N2O4 — CID 3242697

IUPAC1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C12H12ClF3N2O4/c1-20-5-4-17-10(19)18-12(11(14,15)16)21-8-3-2-7(13)6-9(8)22-12/h2-3,6H,4-5H2,1H3,(H2,17,18,19)
InChIKeyJSCIXFOQZQNPTM-UHFFFAOYSA-N
MW340.69 g/mol
LogP2.27
Rot. Bonds4

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

1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea (PubChem CID 3242697) has the molecular formula C12H12ClF3N2O4 and a molecular weight of 340.69 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea
PubChem CID3242697
Molecular FormulaC12H12ClF3N2O4
Molecular Weight340.69 g/mol
Exact Mass340.04
IUPAC Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C12H12ClF3N2O4/c1-20-5-4-17-10(19)18-12(11(14,15)16)21-8-3-2-7(13)6-9(8)22-12/h2-3,6H,4-5H2,1H3,(H2,17,18,19)
InChIKeyJSCIXFOQZQNPTM-UHFFFAOYSA-N
XLogP2.27
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
CID 3474903
1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160739
3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium
CID 2160751
1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160830
dimethyl 2-[[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 5192460
dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 2160723
butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate
CID 2160701
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea
CID 3623231
ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160788
(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1192885
S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
CID 1101688
(2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 27604008

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea (CID 3242697) is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea is COCCNC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea?
The InChIKey is JSCIXFOQZQNPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O4/c1-20-5-4-17-10(19)18-12(11(14,15)16)21-8-3-2-7(13)6-9(8)22-12/h2-3,6H,4-5H2,1H3,(H2,17,18,19).
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea?
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea has a molecular weight of 340.69 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 3242697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).