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

C15H11F3N2O3 — CID 756384

IUPAC1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(Nc1ccccc1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H11F3N2O3/c16-14(17,18)15(22-11-8-4-5-9-12(11)23-15)20-13(21)19-10-6-2-1-3-7-10/h1-9H,(H2,19,20,21)
InChIKeyZLGDXHJGPGTBKV-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.50
Rot. Bonds2

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

1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 756384) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID756384
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(Nc1ccccc1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H11F3N2O3/c16-14(17,18)15(22-11-8-4-5-9-12(11)23-15)20-13(21)19-10-6-2-1-3-7-10/h1-9H,(H2,19,20,21)
InChIKeyZLGDXHJGPGTBKV-UHFFFAOYSA-N
XLogP3.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 1179235
1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160647
1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2051828
1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea
CID 56687939
1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756402
1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 993023
1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2160806
1-phenyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
CID 15438831
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]benzenesulfonamide
CID 888461
4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
CID 1179238
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
CID 3474903
4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216368

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 756384) is 1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(Nc1ccccc1)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is ZLGDXHJGPGTBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c16-14(17,18)15(22-11-8-4-5-9-12(11)23-15)20-13(21)19-10-6-2-1-3-7-10/h1-9H,(H2,19,20,21).
What are the key properties of 1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 324.26 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 756384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).