1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O3S — CID 115675041

IUPAC1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(CNC(=O)NCC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H15F3N2O3S/c1-7(2,17(3,15)16)4-12-6(14)13-5-8(9,10)11/h4-5H2,1-3H3,(H2,12,13,14)
InChIKeyRHGUVFVVTOYRDC-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.67
Rot. Bonds4

About 1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115675041) has the molecular formula C8H15F3N2O3S and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115675041
Molecular FormulaC8H15F3N2O3S
Molecular Weight276.28 g/mol
Exact Mass276.08
IUPAC Name1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(CNC(=O)NCC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H15F3N2O3S/c1-7(2,17(3,15)16)4-12-6(14)13-5-8(9,10)11/h4-5H2,1-3H3,(H2,12,13,14)
InChIKeyRHGUVFVVTOYRDC-UHFFFAOYSA-N
XLogP0.67
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea (CID 115675041) is 1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea is CC(C)(CNC(=O)NCC(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RHGUVFVVTOYRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O3S/c1-7(2,17(3,15)16)4-12-6(14)13-5-8(9,10)11/h4-5H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 276.28 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115675041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).