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

C16H21F3N2O2 — CID 71796146

IUPAC3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESCc1ccc(NC(=O)N(CC(F)(F)F)C2CCOCC2)cc1C
InChIInChI=1S/C16H21F3N2O2/c1-11-3-4-13(9-12(11)2)20-15(22)21(10-16(17,18)19)14-5-7-23-8-6-14/h3-4,9,14H,5-8,10H2,1-2H3,(H,20,22)
InChIKeyIIXJZTPZHNOMRY-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.88
Rot. Bonds3

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

3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 71796146) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID71796146
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESCc1ccc(NC(=O)N(CC(F)(F)F)C2CCOCC2)cc1C
InChIInChI=1S/C16H21F3N2O2/c1-11-3-4-13(9-12(11)2)20-15(22)21(10-16(17,18)19)14-5-7-23-8-6-14/h3-4,9,14H,5-8,10H2,1-2H3,(H,20,22)
InChIKeyIIXJZTPZHNOMRY-UHFFFAOYSA-N
XLogP3.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (CID 71796146) is 3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is Cc1ccc(NC(=O)N(CC(F)(F)F)C2CCOCC2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is IIXJZTPZHNOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-11-3-4-13(9-12(11)2)20-15(22)21(10-16(17,18)19)14-5-7-23-8-6-14/h3-4,9,14H,5-8,10H2,1-2H3,(H,20,22).
What are the key properties of 3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 330.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 71796146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).