3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea

C10H18F2N2O2 — CID 99615590

IUPAC3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCCN(C[C@@H]1CCCO1)C(=O)NCC(F)F
InChIInChI=1S/C10H18F2N2O2/c1-2-14(7-8-4-3-5-16-8)10(15)13-6-9(11)12/h8-9H,2-7H2,1H3,(H,13,15)/t8-/m0/s1
InChIKeySUQNMLBXCGLEFA-QMMMGPOBSA-N
MW236.26 g/mol
LogP1.46
Rot. Bonds5

About 3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea

3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 99615590) has the molecular formula C10H18F2N2O2 and a molecular weight of 236.26 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID99615590
Molecular FormulaC10H18F2N2O2
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCCN(C[C@@H]1CCCO1)C(=O)NCC(F)F
InChIInChI=1S/C10H18F2N2O2/c1-2-14(7-8-4-3-5-16-8)10(15)13-6-9(11)12/h8-9H,2-7H2,1H3,(H,13,15)/t8-/m0/s1
InChIKeySUQNMLBXCGLEFA-QMMMGPOBSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 99615590) is 3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea is CCN(C[C@@H]1CCCO1)C(=O)NCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is SUQNMLBXCGLEFA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18F2N2O2/c1-2-14(7-8-4-3-5-16-8)10(15)13-6-9(11)12/h8-9H,2-7H2,1H3,(H,13,15)/t8-/m0/s1.
What are the key properties of 3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 236.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 99615590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).