3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea

C8H16F2N2O2 — CID 104858812

IUPAC3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NCC(F)(F)CO
InChIInChI=1S/C8H16F2N2O2/c1-3-12(4-2)7(14)11-5-8(9,10)6-13/h13H,3-6H2,1-2H3,(H,11,14)
InChIKeyKMJBGNHNSKEQIQ-UHFFFAOYSA-N
MW210.22 g/mol
LogP0.67
Rot. Bonds5

About 3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea

3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea (PubChem CID 104858812) has the molecular formula C8H16F2N2O2 and a molecular weight of 210.22 g/mol. Its IUPAC name is 3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea
PubChem CID104858812
Molecular FormulaC8H16F2N2O2
Molecular Weight210.22 g/mol
Exact Mass210.12
IUPAC Name3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NCC(F)(F)CO
InChIInChI=1S/C8H16F2N2O2/c1-3-12(4-2)7(14)11-5-8(9,10)6-13/h13H,3-6H2,1-2H3,(H,11,14)
InChIKeyKMJBGNHNSKEQIQ-UHFFFAOYSA-N
XLogP0.67
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea?
The IUPAC name of 3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea (CID 104858812) is 3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea.
What is the SMILES notation for 3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea?
The canonical SMILES for 3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea is CCN(CC)C(=O)NCC(F)(F)CO.
What is the InChIKey of 3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea?
The InChIKey is KMJBGNHNSKEQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O2/c1-3-12(4-2)7(14)11-5-8(9,10)6-13/h13H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea?
3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea has a molecular weight of 210.22 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-3-hydroxypropyl)-1,1-diethylurea is sourced from PubChem (CID 104858812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).