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

C9H7F3N2O3 — CID 746383

IUPAC[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C9H7F3N2O3/c10-8(11,12)9(14-7(13)15)16-5-3-1-2-4-6(5)17-9/h1-4H,(H3,13,14,15)
InChIKeyKLBSHMAUIYQWAI-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.34
Rot. Bonds1

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

[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 746383) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID746383
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C9H7F3N2O3/c10-8(11,12)9(14-7(13)15)16-5-3-1-2-4-6(5)17-9/h1-4H,(H3,13,14,15)
InChIKeyKLBSHMAUIYQWAI-UHFFFAOYSA-N
XLogP1.34
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide
CID 713254
N-isobutyl-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756398
N-[2-(dimethylamino)ethyl]-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756402
3-Butyl-1-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-YL]urea
CID 2160640
2,2,2-trifluoro-N-(2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)acetamide
CID 680715
Urea, 1-isopropyl-3-(2-trifluoromethylbenzo[1,3]dioxol-2-yl)-
CID 756395
2,2,2-trifluoro-N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
CID 2303953
2-(Trifluoromethyl)-1,3-dioxaindan-2-amine
CID 15033371
1-Cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 713257
4-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
CID 713258
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 746382
1-cyclopentyl-3-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]urea
CID 756403

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 746383) is [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is NC(=O)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is KLBSHMAUIYQWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c10-8(11,12)9(14-7(13)15)16-5-3-1-2-4-6(5)17-9/h1-4H,(H3,13,14,15).
What are the key properties of [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 248.16 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 746383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).