1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea

C9H15F3N2O2 — CID 103896132

IUPAC1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(NC(=O)NCC(F)(F)F)CCCOC1
InChIInChI=1S/C9H15F3N2O2/c1-8(3-2-4-16-6-8)14-7(15)13-5-9(10,11)12/h2-6H2,1H3,(H2,13,14,15)
InChIKeyRRHGPNREYHPXCO-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.42
Rot. Bonds2

About 1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea

1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103896132) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID103896132
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(NC(=O)NCC(F)(F)F)CCCOC1
InChIInChI=1S/C9H15F3N2O2/c1-8(3-2-4-16-6-8)14-7(15)13-5-9(10,11)12/h2-6H2,1H3,(H2,13,14,15)
InChIKeyRRHGPNREYHPXCO-UHFFFAOYSA-N
XLogP1.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 103896132) is 1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea is CC1(NC(=O)NCC(F)(F)F)CCCOC1.
What is the InChIKey of 1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RRHGPNREYHPXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-8(3-2-4-16-6-8)14-7(15)13-5-9(10,11)12/h2-6H2,1H3,(H2,13,14,15).
What are the key properties of 1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 240.22 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxan-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103896132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).