3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C14H18F4N2O3 — CID 111578872

IUPAC3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCc1ccc(F)c(NC(=O)N(CCO)CCOCC(F)(F)F)c1
InChIInChI=1S/C14H18F4N2O3/c1-10-2-3-11(15)12(8-10)19-13(22)20(4-6-21)5-7-23-9-14(16,17)18/h2-3,8,21H,4-7,9H2,1H3,(H,19,22)
InChIKeyNFDWDEFKRAMOQF-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.54
Rot. Bonds7

About 3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea

3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 111578872) has the molecular formula C14H18F4N2O3 and a molecular weight of 338.30 g/mol. Its IUPAC name is 3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID111578872
Molecular FormulaC14H18F4N2O3
Molecular Weight338.30 g/mol
Exact Mass338.13
IUPAC Name3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCc1ccc(F)c(NC(=O)N(CCO)CCOCC(F)(F)F)c1
InChIInChI=1S/C14H18F4N2O3/c1-10-2-3-11(15)12(8-10)19-13(22)20(4-6-21)5-7-23-9-14(16,17)18/h2-3,8,21H,4-7,9H2,1H3,(H,19,22)
InChIKeyNFDWDEFKRAMOQF-UHFFFAOYSA-N
XLogP2.54
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.54
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-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 111578878
3-(5-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 111431211
2-hydroxyethyl N-(2-fluoro-5-methylphenyl)carbamate
CID 79346664
3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402
3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120344
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 111117091
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120739
1-(2-fluoro-5-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110020612
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
1-cyclopropyl-1-(2-hydroxyethyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 110903994
1-(2-hydroxyethyl)-1-(2-methoxyethyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 111473504
3-(2-fluoro-4-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431097

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 111578872) is 3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea is Cc1ccc(F)c(NC(=O)N(CCO)CCOCC(F)(F)F)c1.
What is the InChIKey of 3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is NFDWDEFKRAMOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N2O3/c1-10-2-3-11(15)12(8-10)19-13(22)20(4-6-21)5-7-23-9-14(16,17)18/h2-3,8,21H,4-7,9H2,1H3,(H,19,22).
What are the key properties of 3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 338.30 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methylphenyl)-1-(2-hydroxyethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 111578872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).