1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea

C13H22F2N2O3 — CID 97338163

IUPAC1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea
SMILESCC1CCC2(CC1)OC[C@H](CNC(=O)NCC(F)F)O2
InChIInChI=1S/C13H22F2N2O3/c1-9-2-4-13(5-3-9)19-8-10(20-13)6-16-12(18)17-7-11(14)15/h9-11H,2-8H2,1H3,(H2,16,17,18)/t9?,10-,13?/m0/s1
InChIKeyJAKNNBANMPNHNP-QUNCOHTASA-N
MW292.33 g/mol
LogP1.87
Rot. Bonds4

About 1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea

1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea (PubChem CID 97338163) has the molecular formula C13H22F2N2O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea
PubChem CID97338163
Molecular FormulaC13H22F2N2O3
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC Name1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea
SMILESCC1CCC2(CC1)OC[C@H](CNC(=O)NCC(F)F)O2
InChIInChI=1S/C13H22F2N2O3/c1-9-2-4-13(5-3-9)19-8-10(20-13)6-16-12(18)17-7-11(14)15/h9-11H,2-8H2,1H3,(H2,16,17,18)/t9?,10-,13?/m0/s1
InChIKeyJAKNNBANMPNHNP-QUNCOHTASA-N
XLogP1.87
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea (CID 97338163) is 1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea is CC1CCC2(CC1)OC[C@H](CNC(=O)NCC(F)F)O2.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea?
The InChIKey is JAKNNBANMPNHNP-QUNCOHTASA-N. The full InChI is InChI=1S/C13H22F2N2O3/c1-9-2-4-13(5-3-9)19-8-10(20-13)6-16-12(18)17-7-11(14)15/h9-11H,2-8H2,1H3,(H2,16,17,18)/t9?,10-,13?/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea?
1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea has a molecular weight of 292.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]urea is sourced from PubChem (CID 97338163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).