1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea

C11H19F3N2O2 — CID 71917534

IUPAC1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea
SMILESCC(NC(=O)NCCC(F)(F)F)C1CCOCC1
InChIInChI=1S/C11H19F3N2O2/c1-8(9-2-6-18-7-3-9)16-10(17)15-5-4-11(12,13)14/h8-9H,2-7H2,1H3,(H2,15,16,17)
InChIKeyZTGYPVJXXWDBHG-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.05
Rot. Bonds4

About 1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea

1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea (PubChem CID 71917534) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea
PubChem CID71917534
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea
SMILESCC(NC(=O)NCCC(F)(F)F)C1CCOCC1
InChIInChI=1S/C11H19F3N2O2/c1-8(9-2-6-18-7-3-9)16-10(17)15-5-4-11(12,13)14/h8-9H,2-7H2,1H3,(H2,15,16,17)
InChIKeyZTGYPVJXXWDBHG-UHFFFAOYSA-N
XLogP2.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea (CID 71917534) is 1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea is CC(NC(=O)NCCC(F)(F)F)C1CCOCC1.
What is the InChIKey of 1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is ZTGYPVJXXWDBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-8(9-2-6-18-7-3-9)16-10(17)15-5-4-11(12,13)14/h8-9H,2-7H2,1H3,(H2,15,16,17).
What are the key properties of 1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea?
1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 268.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 71917534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).