1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

C8H13F3N2O3 — CID 115589363

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1COCCO1)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)5-13-7(14)12-3-6-4-15-1-2-16-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyCLHFCRUWZJMVJB-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.26
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115589363) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115589363
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1COCCO1)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)5-13-7(14)12-3-6-4-15-1-2-16-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyCLHFCRUWZJMVJB-UHFFFAOYSA-N
XLogP0.26
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-{[(S)-1,4-dioxan-2-yl]methyl}-3-ethyl-1-methylurea
CID 97041017
1-[2-Fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]propyl]-3-methylurea
CID 166118481
1-(3-Methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 86992730
1-(2-Ethoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 87003640
1-(2-Methoxypropyl)-3-(2,2,2-trifluoroethyl)urea
CID 102697408
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 103840651
(2S,6R)-2,6-dimethyl-N-(2,2,2-trifluoroethyl)morpholine-4-carboxamide
CID 103931434
1-(2,3-Dimethoxypropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104040027
1-(2-Propan-2-yloxyethyl)-3-(2,2,2-trifluoroethyl)urea
CID 104577631
1-[3-(2-Aminoethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 106308084
1-(3-Propan-2-yloxypropyl)-3-(trifluoromethyl)urea
CID 108865964
2,6-dimethyl-N-(2,2,2-trifluoroethyl)morpholine-4-carboxamide
CID 115575927

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 115589363) is 1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC1COCCO1)NCC(F)(F)F.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is CLHFCRUWZJMVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c9-8(10,11)5-13-7(14)12-3-6-4-15-1-2-16-6/h6H,1-5H2,(H2,12,13,14).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.20 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115589363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).