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

C21H28ClF3N2O3 — CID 3623231

IUPAC1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea
SMILESO=C(NC1CCCCCCCCCCC1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C21H28ClF3N2O3/c22-15-12-13-17-18(14-15)30-21(29-17,20(23,24)25)27-19(28)26-16-10-8-6-4-2-1-3-5-7-9-11-16/h12-14,16H,1-11H2,(H2,26,27,28)
InChIKeyGHTQYSKXIKDOMM-UHFFFAOYSA-N
MW448.91 g/mol
LogP6.30
Rot. Bonds2

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

1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea (PubChem CID 3623231) has the molecular formula C21H28ClF3N2O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea
PubChem CID3623231
Molecular FormulaC21H28ClF3N2O3
Molecular Weight448.91 g/mol
Exact Mass448.17
IUPAC Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea
SMILESO=C(NC1CCCCCCCCCCC1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C21H28ClF3N2O3/c22-15-12-13-17-18(14-15)30-21(29-17,20(23,24)25)27-19(28)26-16-10-8-6-4-2-1-3-5-7-9-11-16/h12-14,16H,1-11H2,(H2,26,27,28)
InChIKeyGHTQYSKXIKDOMM-UHFFFAOYSA-N
XLogP6.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea
CID 2160758
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
CID 3474903
3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium
CID 2160751
S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
CID 1101688
N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 7025017
(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1192885
dimethyl 2-[[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 5192460
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea
CID 5211577
dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 2160723
N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 2160785
1-(5-chloro-2-fluorophenyl)-3-cyclohexylurea
CID 47103534
1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160656

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea (CID 3623231) is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea is O=C(NC1CCCCCCCCCCC1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea?
The InChIKey is GHTQYSKXIKDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF3N2O3/c22-15-12-13-17-18(14-15)30-21(29-17,20(23,24)25)27-19(28)26-16-10-8-6-4-2-1-3-5-7-9-11-16/h12-14,16H,1-11H2,(H2,26,27,28).
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea?
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea has a molecular weight of 448.91 g/mol, XLogP of 6.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea is sourced from PubChem (CID 3623231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).