1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea

C10H7F5N2O3 — CID 115584060

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H7F5N2O3/c11-9(12,13)4-16-8(18)17-5-1-2-6-7(3-5)20-10(14,15)19-6/h1-3H,4H2,(H2,16,17,18)
InChIKeyNBRIIDJDDCGJOW-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.69
Rot. Bonds2

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115584060) has the molecular formula C10H7F5N2O3 and a molecular weight of 298.17 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115584060
Molecular FormulaC10H7F5N2O3
Molecular Weight298.17 g/mol
Exact Mass298.04
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H7F5N2O3/c11-9(12,13)4-16-8(18)17-5-1-2-6-7(3-5)20-10(14,15)19-6/h1-3H,4H2,(H2,16,17,18)
InChIKeyNBRIIDJDDCGJOW-UHFFFAOYSA-N
XLogP2.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 66165080
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 166359369
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119693687
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
1-(4-chloro-3-hydroxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113463001
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
1-(4-hydroxy-3-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 86795263

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115584060) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NBRIIDJDDCGJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5N2O3/c11-9(12,13)4-16-8(18)17-5-1-2-6-7(3-5)20-10(14,15)19-6/h1-3H,4H2,(H2,16,17,18).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 298.17 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115584060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).