1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea

C9H15F3N2O2 — CID 115668200

IUPAC1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C(=O)NCC(F)(F)F)C1CCOCC1
InChIInChI=1S/C9H15F3N2O2/c1-14(7-2-4-16-5-3-7)8(15)13-6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15)
InChIKeyDBNUWXYLYLVNDB-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.37
Rot. Bonds2

About 1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea

1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115668200) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115668200
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C(=O)NCC(F)(F)F)C1CCOCC1
InChIInChI=1S/C9H15F3N2O2/c1-14(7-2-4-16-5-3-7)8(15)13-6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15)
InChIKeyDBNUWXYLYLVNDB-UHFFFAOYSA-N
XLogP1.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclobutyl-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 115662998
1-cyclohexyl-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 115584066
2-[[methyl(oxan-4-yl)carbamoyl]amino]acetic acid
CID 43611566
1-methyl-1-(1-methylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 116655575
1-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115451281
2-fluoro-N,2-dimethyl-N-(oxan-4-yl)propanamide
CID 130165390
3-ethyl-1-methyl-1-(oxolan-3-yl)urea
CID 115616986
1-cyclohexyl-1-methyl-3-(oxan-4-ylmethyl)urea
CID 108912761
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227
1-(2-aminocyclohexyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 102639224
4-[[methyl(oxan-4-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61203490
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115668200) is 1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea is CN(C(=O)NCC(F)(F)F)C1CCOCC1.
What is the InChIKey of 1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DBNUWXYLYLVNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-14(7-2-4-16-5-3-7)8(15)13-6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15).
What are the key properties of 1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea?
1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 240.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-4-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115668200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).