1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea

C15H21F3N2O3 — CID 111454652

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea
SMILESCC(CO)C(C)NC(=O)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O3/c1-10(9-21)11(2)20-14(22)19-7-8-23-13-5-3-12(4-6-13)15(16,17)18/h3-6,10-11,21H,7-9H2,1-2H3,(H2,19,20,22)
InChIKeyJFZIKQBBIRIKRB-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.40
Rot. Bonds7

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea (PubChem CID 111454652) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea
PubChem CID111454652
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea
SMILESCC(CO)C(C)NC(=O)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O3/c1-10(9-21)11(2)20-14(22)19-7-8-23-13-5-3-12(4-6-13)15(16,17)18/h3-6,10-11,21H,7-9H2,1-2H3,(H2,19,20,22)
InChIKeyJFZIKQBBIRIKRB-UHFFFAOYSA-N
XLogP2.40
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 29080754
1-(4-hydroxy-3-methylbutan-2-yl)-3-(3-methoxypropyl)urea
CID 111453729
3-amino-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296668
(2S)-2-amino-4-methylsulfanyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119296677
4-amino-3-methoxy-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide;hydrochloride
CID 120589465
1-[(3R)-2-oxopiperidin-3-yl]-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea
CID 95299326
1-[2-(4-tert-butylphenoxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112972906
N-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylphenoxy)propanamide
CID 115770978
2-(4-chlorophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803102
1-(oxolan-3-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea
CID 71911048
1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 111174535

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea (CID 111454652) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea is CC(CO)C(C)NC(=O)NCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea?
The InChIKey is JFZIKQBBIRIKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-10(9-21)11(2)20-14(22)19-7-8-23-13-5-3-12(4-6-13)15(16,17)18/h3-6,10-11,21H,7-9H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea has a molecular weight of 334.34 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea is sourced from PubChem (CID 111454652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).