1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea

C14H20F3N3O2 — CID 111566436

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea
SMILESCC(O)CC(C)(C)CNC(=O)NNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H20F3N3O2/c1-8(21)6-14(2,3)7-18-13(22)20-19-9-4-10(15)12(17)11(16)5-9/h4-5,8,19,21H,6-7H2,1-3H3,(H2,18,20,22)
InChIKeyJBSJPSNUFUFXDG-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.53
Rot. Bonds6

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea (PubChem CID 111566436) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea
PubChem CID111566436
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea
SMILESCC(O)CC(C)(C)CNC(=O)NNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H20F3N3O2/c1-8(21)6-14(2,3)7-18-13(22)20-19-9-4-10(15)12(17)11(16)5-9/h4-5,8,19,21H,6-7H2,1-3H3,(H2,18,20,22)
InChIKeyJBSJPSNUFUFXDG-UHFFFAOYSA-N
XLogP2.53
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(3,4,5-trifluoroanilino)urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea (CID 111566436) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea is CC(O)CC(C)(C)CNC(=O)NNc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea?
The InChIKey is JBSJPSNUFUFXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-8(21)6-14(2,3)7-18-13(22)20-19-9-4-10(15)12(17)11(16)5-9/h4-5,8,19,21H,6-7H2,1-3H3,(H2,18,20,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluoroanilino)urea has a molecular weight of 319.33 g/mol, XLogP of 2.53, 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-(3,4,5-trifluoroanilino)urea is sourced from PubChem (CID 111566436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).