1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea

C12H20F2N2O3 — CID 75444525

IUPAC1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea
SMILESO=C(NCC(F)F)NCC1COC2(CCCCC2)O1
InChIInChI=1S/C12H20F2N2O3/c13-10(14)7-16-11(17)15-6-9-8-18-12(19-9)4-2-1-3-5-12/h9-10H,1-8H2,(H2,15,16,17)
InChIKeyCDKOHBMMVRRNAY-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.63
Rot. Bonds4

About 1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea

1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea (PubChem CID 75444525) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea
PubChem CID75444525
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea
SMILESO=C(NCC(F)F)NCC1COC2(CCCCC2)O1
InChIInChI=1S/C12H20F2N2O3/c13-10(14)7-16-11(17)15-6-9-8-18-12(19-9)4-2-1-3-5-12/h9-10H,1-8H2,(H2,15,16,17)
InChIKeyCDKOHBMMVRRNAY-UHFFFAOYSA-N
XLogP1.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.63
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-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea (CID 75444525) is 1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea is O=C(NCC(F)F)NCC1COC2(CCCCC2)O1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea?
The InChIKey is CDKOHBMMVRRNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c13-10(14)7-16-11(17)15-6-9-8-18-12(19-9)4-2-1-3-5-12/h9-10H,1-8H2,(H2,15,16,17).
What are the key properties of 1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea?
1-(2,2-difluoroethyl)-3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea has a molecular weight of 278.30 g/mol, XLogP of 1.63, 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-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)urea is sourced from PubChem (CID 75444525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).