1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea

C15H29F3N2O2 — CID 110007217

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NC(CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H29F3N2O2/c1-10(21)7-14(5,6)9-19-12(22)20-11(15(16,17)18)8-13(2,3)4/h10-11,21H,7-9H2,1-6H3,(H2,19,20,22)
InChIKeySKXYTYNOSWHLSO-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.45
Rot. Bonds6

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (PubChem CID 110007217) has the molecular formula C15H29F3N2O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
PubChem CID110007217
Molecular FormulaC15H29F3N2O2
Molecular Weight326.40 g/mol
Exact Mass326.22
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NC(CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H29F3N2O2/c1-10(21)7-14(5,6)9-19-12(22)20-11(15(16,17)18)8-13(2,3)4/h10-11,21H,7-9H2,1-6H3,(H2,19,20,22)
InChIKeySKXYTYNOSWHLSO-UHFFFAOYSA-N
XLogP3.45
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (CID 110007217) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is CC(O)CC(C)(C)CNC(=O)NC(CC(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The InChIKey is SKXYTYNOSWHLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N2O2/c1-10(21)7-14(5,6)9-19-12(22)20-11(15(16,17)18)8-13(2,3)4/h10-11,21H,7-9H2,1-6H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea has a molecular weight of 326.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is sourced from PubChem (CID 110007217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).