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

C13H14ClF3N2O3 — CID 2160739

IUPAC1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCCCCNC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C13H14ClF3N2O3/c1-2-3-6-18-11(20)19-13(12(15,16)17)21-9-5-4-8(14)7-10(9)22-13/h4-5,7H,2-3,6H2,1H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyPZDMOXAQBUEUDC-ZDUSSCGKSA-N
MW338.71 g/mol
LogP3.43
Rot. Bonds4

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

1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160739) has the molecular formula C13H14ClF3N2O3 and a molecular weight of 338.71 g/mol. Its IUPAC name is 1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160739
Molecular FormulaC13H14ClF3N2O3
Molecular Weight338.71 g/mol
Exact Mass338.06
IUPAC Name1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCCCCNC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C13H14ClF3N2O3/c1-2-3-6-18-11(20)19-13(12(15,16)17)21-9-5-4-8(14)7-10(9)22-13/h4-5,7H,2-3,6H2,1H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyPZDMOXAQBUEUDC-ZDUSSCGKSA-N
XLogP3.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160830
3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium
CID 2160751
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea
CID 3242697
butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate
CID 2160701
1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea
CID 2160758
1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160674
ethyl 4-[[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160789
ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160788
1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756402
N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 35139893
dimethyl 2-[[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 5192460

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160739) is 1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is CCCCNC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1.
What is the InChIKey of 1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is PZDMOXAQBUEUDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14ClF3N2O3/c1-2-3-6-18-11(20)19-13(12(15,16)17)21-9-5-4-8(14)7-10(9)22-13/h4-5,7H,2-3,6H2,1H3,(H2,18,19,20)/t13-/m0/s1.
What are the key properties of 1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 338.71 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).