1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

C14H17F3N2O2 — CID 2957113

IUPAC1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccccc1C(F)(F)F)C1CCCO1
InChIInChI=1S/C14H17F3N2O2/c1-9(12-7-4-8-21-12)18-13(20)19-11-6-3-2-5-10(11)14(15,16)17/h2-3,5-6,9,12H,4,7-8H2,1H3,(H2,18,19,20)
InChIKeySSYIONDCKIXVAU-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.39
Rot. Bonds3

About 1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 2957113) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID2957113
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccccc1C(F)(F)F)C1CCCO1
InChIInChI=1S/C14H17F3N2O2/c1-9(12-7-4-8-21-12)18-13(20)19-11-6-3-2-5-10(11)14(15,16)17/h2-3,5-6,9,12H,4,7-8H2,1H3,(H2,18,19,20)
InChIKeySSYIONDCKIXVAU-UHFFFAOYSA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 2957113) is 1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is CC(NC(=O)Nc1ccccc1C(F)(F)F)C1CCCO1.
What is the InChIKey of 1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is SSYIONDCKIXVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-9(12-7-4-8-21-12)18-13(20)19-11-6-3-2-5-10(11)14(15,16)17/h2-3,5-6,9,12H,4,7-8H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 302.30 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2957113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).