3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C15H21F3N2O3 — CID 111578878

IUPAC3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCc1cccc(C)c1NC(=O)N(CCO)CCOCC(F)(F)F
InChIInChI=1S/C15H21F3N2O3/c1-11-4-3-5-12(2)13(11)19-14(22)20(6-8-21)7-9-23-10-15(16,17)18/h3-5,21H,6-10H2,1-2H3,(H,19,22)
InChIKeyVVEBWOPNBVMAJQ-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.71
Rot. Bonds7

About 3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea

3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 111578878) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID111578878
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCc1cccc(C)c1NC(=O)N(CCO)CCOCC(F)(F)F
InChIInChI=1S/C15H21F3N2O3/c1-11-4-3-5-12(2)13(11)19-14(22)20(6-8-21)7-9-23-10-15(16,17)18/h3-5,21H,6-10H2,1-2H3,(H,19,22)
InChIKeyVVEBWOPNBVMAJQ-UHFFFAOYSA-N
XLogP2.71
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 111578872
3-(2,6-dimethylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylurea
CID 126809619
1-(2-hydroxyethyl)-1-(2-methoxyethyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 111473504
N-(2-hydroxyethyl)-2-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carboxamide
CID 71912891
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
3-(3-fluoro-4-methylphenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 111431069
2-chloro-6-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 66253887
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103857573
N-(6-amino-2,3-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205571
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 110929481
1,2-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 113226849
methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4672610

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 111578878) is 3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea is Cc1cccc(C)c1NC(=O)N(CCO)CCOCC(F)(F)F.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is VVEBWOPNBVMAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-11-4-3-5-12(2)13(11)19-14(22)20(6-8-21)7-9-23-10-15(16,17)18/h3-5,21H,6-10H2,1-2H3,(H,19,22).
What are the key properties of 3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 334.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 111578878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).