3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea

C15H20F2N2O2 — CID 91915461

IUPAC3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea
SMILESCCCN(CC1CCOC1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C15H20F2N2O2/c1-2-6-19(9-11-5-7-21-10-11)15(20)18-14-8-12(16)3-4-13(14)17/h3-4,8,11H,2,5-7,9-10H2,1H3,(H,18,20)
InChIKeyNKZAAVURHLKADA-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.25
Rot. Bonds5

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

3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea (PubChem CID 91915461) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea
PubChem CID91915461
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea
SMILESCCCN(CC1CCOC1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C15H20F2N2O2/c1-2-6-19(9-11-5-7-21-10-11)15(20)18-14-8-12(16)3-4-13(14)17/h3-4,8,11H,2,5-7,9-10H2,1H3,(H,18,20)
InChIKeyNKZAAVURHLKADA-UHFFFAOYSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.25
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-(oxolan-3-ylmethyl)-1-propylurea?
The IUPAC name of 3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea (CID 91915461) is 3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea.
What is the SMILES notation for 3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea?
The canonical SMILES for 3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea is CCCN(CC1CCOC1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea?
The InChIKey is NKZAAVURHLKADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-2-6-19(9-11-5-7-21-10-11)15(20)18-14-8-12(16)3-4-13(14)17/h3-4,8,11H,2,5-7,9-10H2,1H3,(H,18,20).
What are the key properties of 3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea?
3-(2,5-difluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea has a molecular weight of 298.33 g/mol, XLogP of 3.25, 5 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-(oxolan-3-ylmethyl)-1-propylurea is sourced from PubChem (CID 91915461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).