1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea

C15H22F3N3O2 — CID 111507275

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea
SMILESCC(O)CC(C)(C)CNC(=O)NNc1ccccc1C(F)(F)F
InChIInChI=1S/C15H22F3N3O2/c1-10(22)8-14(2,3)9-19-13(23)21-20-12-7-5-4-6-11(12)15(16,17)18/h4-7,10,20,22H,8-9H2,1-3H3,(H2,19,21,23)
InChIKeyDIVUVSZFOZDRDE-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.13
Rot. Bonds6

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea (PubChem CID 111507275) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea
PubChem CID111507275
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea
SMILESCC(O)CC(C)(C)CNC(=O)NNc1ccccc1C(F)(F)F
InChIInChI=1S/C15H22F3N3O2/c1-10(22)8-14(2,3)9-19-13(23)21-20-12-7-5-4-6-11(12)15(16,17)18/h4-7,10,20,22H,8-9H2,1-3H3,(H2,19,21,23)
InChIKeyDIVUVSZFOZDRDE-UHFFFAOYSA-N
XLogP3.13
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea (CID 111507275) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea is CC(O)CC(C)(C)CNC(=O)NNc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea?
The InChIKey is DIVUVSZFOZDRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-10(22)8-14(2,3)9-19-13(23)21-20-12-7-5-4-6-11(12)15(16,17)18/h4-7,10,20,22H,8-9H2,1-3H3,(H2,19,21,23).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea has a molecular weight of 333.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)anilino]urea is sourced from PubChem (CID 111507275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).