1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea

C9H17F2N3O — CID 77059127

IUPAC1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCN1CCC(F)(F)CC1
InChIInChI=1S/C9H17F2N3O/c1-12-8(15)13-4-7-14-5-2-9(10,11)3-6-14/h2-7H2,1H3,(H2,12,13,15)
InChIKeyFPTHUGBUPKPXGG-UHFFFAOYSA-N
MW221.25 g/mol
LogP0.65
Rot. Bonds3

About 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea

1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea (PubChem CID 77059127) has the molecular formula C9H17F2N3O and a molecular weight of 221.25 g/mol. Its IUPAC name is 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea
PubChem CID77059127
Molecular FormulaC9H17F2N3O
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Name1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCN1CCC(F)(F)CC1
InChIInChI=1S/C9H17F2N3O/c1-12-8(15)13-4-7-14-5-2-9(10,11)3-6-14/h2-7H2,1H3,(H2,12,13,15)
InChIKeyFPTHUGBUPKPXGG-UHFFFAOYSA-N
XLogP0.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea?
The IUPAC name of 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea (CID 77059127) is 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea?
The canonical SMILES for 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea is CNC(=O)NCCN1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea?
The InChIKey is FPTHUGBUPKPXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N3O/c1-12-8(15)13-4-7-14-5-2-9(10,11)3-6-14/h2-7H2,1H3,(H2,12,13,15).
What are the key properties of 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea?
1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea has a molecular weight of 221.25 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea is sourced from PubChem (CID 77059127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).