3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea

C13H16F2N2O2 — CID 110875847

IUPAC3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
SMILESCN(CC1CCOC1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C13H16F2N2O2/c1-17(7-9-4-5-19-8-9)13(18)16-12-6-10(14)2-3-11(12)15/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,18)
InChIKeySDWRRKMBFMDWLI-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.46
Rot. Bonds3

About 3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea

3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea (PubChem CID 110875847) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
PubChem CID110875847
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
SMILESCN(CC1CCOC1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C13H16F2N2O2/c1-17(7-9-4-5-19-8-9)13(18)16-12-6-10(14)2-3-11(12)15/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,18)
InChIKeySDWRRKMBFMDWLI-UHFFFAOYSA-N
XLogP2.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea?
The IUPAC name of 3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea (CID 110875847) is 3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea.
What is the SMILES notation for 3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea?
The canonical SMILES for 3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea is CN(CC1CCOC1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea?
The InChIKey is SDWRRKMBFMDWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-17(7-9-4-5-19-8-9)13(18)16-12-6-10(14)2-3-11(12)15/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,18).
What are the key properties of 3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea?
3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea has a molecular weight of 270.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea is sourced from PubChem (CID 110875847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).