1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C9H15F3N2O3 — CID 103840651

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(C)OCC(CNC(=O)NCC(F)(F)F)O1
InChIInChI=1S/C9H15F3N2O3/c1-8(2)16-4-6(17-8)3-13-7(15)14-5-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyMRFPERXJBQKODR-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.00
Rot. Bonds3

About 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103840651) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID103840651
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(C)OCC(CNC(=O)NCC(F)(F)F)O1
InChIInChI=1S/C9H15F3N2O3/c1-8(2)16-4-6(17-8)3-13-7(15)14-5-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyMRFPERXJBQKODR-UHFFFAOYSA-N
XLogP1.00
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 103840651) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is CC1(C)OCC(CNC(=O)NCC(F)(F)F)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MRFPERXJBQKODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-8(2)16-4-6(17-8)3-13-7(15)14-5-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103840651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).