1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea

C11H13F3N2O — CID 3263261

IUPAC1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCc1ccc(C)c(NC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O/c1-7-3-4-8(2)9(5-7)16-10(17)15-6-11(12,13)14/h3-5H,6H2,1-2H3,(H2,15,16,17)
InChIKeyRSLLBKHSBBVJDH-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.99
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea

1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 3263261) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID3263261
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCc1ccc(C)c(NC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O/c1-7-3-4-8(2)9(5-7)16-10(17)15-6-11(12,13)14/h3-5H,6H2,1-2H3,(H2,15,16,17)
InChIKeyRSLLBKHSBBVJDH-UHFFFAOYSA-N
XLogP2.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-fluoro-2-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115584022
1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113462931
N-(2,5-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914656
1-(2,5-dimethylphenyl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120346
1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116657554
1-(2,5-dimethylphenyl)-3-(methoxymethyl)urea
CID 110675983
1-(2-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 114254796
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111566330
1-(2,5-dimethylphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 52768914
2,4-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78785997
(3S)-N-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 8867596

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea (CID 3263261) is 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea is Cc1ccc(C)c(NC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RSLLBKHSBBVJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-7-3-4-8(2)9(5-7)16-10(17)15-6-11(12,13)14/h3-5H,6H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 246.23 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 3263261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).