1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea

C15H21F3N2O3 — CID 111474109

IUPAC1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)(C)Oc1ccc(CNC(=O)NCCO)c(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O3/c1-14(2,3)23-11-5-4-10(12(8-11)15(16,17)18)9-20-13(22)19-6-7-21/h4-5,8,21H,6-7,9H2,1-3H3,(H2,19,20,22)
InChIKeyHTNUZLGRNMKGJI-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.67
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea

1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 111474109) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID111474109
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)(C)Oc1ccc(CNC(=O)NCCO)c(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O3/c1-14(2,3)23-11-5-4-10(12(8-11)15(16,17)18)9-20-13(22)19-6-7-21/h4-5,8,21H,6-7,9H2,1-3H3,(H2,19,20,22)
InChIKeyHTNUZLGRNMKGJI-UHFFFAOYSA-N
XLogP2.67
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[N'-methyl-N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111694781
3-amino-N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119809477
N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119809493
1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea
CID 97321321
2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111694685
N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111694670
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111465916
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111499219
2-[[2-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]ethanol
CID 168958757
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 95323347
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 71967369

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea (CID 111474109) is 1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea is CC(C)(C)Oc1ccc(CNC(=O)NCCO)c(C(F)(F)F)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is HTNUZLGRNMKGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-14(2,3)23-11-5-4-10(12(8-11)15(16,17)18)9-20-13(22)19-6-7-21/h4-5,8,21H,6-7,9H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea?
1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 334.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 111474109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).