1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O2 — CID 103710063

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(CCO)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3-4-15)5-13-7(16)14-6-9(10,11)12/h15H,3-6H2,1-2H3,(H2,13,14,16)
InChIKeyHSQPIHQGFOAILD-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.26
Rot. Bonds5

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103710063) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID103710063
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(CCO)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3-4-15)5-13-7(16)14-6-9(10,11)12/h15H,3-6H2,1-2H3,(H2,13,14,16)
InChIKeyHSQPIHQGFOAILD-UHFFFAOYSA-N
XLogP1.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Methoxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 104625312
1-Butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
CID 104859027
1-(4-Hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
CID 106843863
1-(3-Hydroxy-2,2,4-trimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 109379521
1-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 109885916
4-ethyl-4-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 109896958
4-ethyl-4-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)piperidine-1-carboxamide
CID 109900798
4-ethyl-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)piperidine-1-carboxamide
CID 109900960
1-(2,2-Difluoroethyl)-3-(1-hydroxy-4,4-dimethylpentan-2-yl)urea
CID 110007146
1-(4-Hydroxy-2,2-dimethylpentyl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
CID 110007217
1-(5-Hydroxypentan-2-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
CID 110012739
1-(2-Hydroxy-3,3-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 111119495

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea (CID 103710063) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea is CC(C)(CCO)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HSQPIHQGFOAILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-8(2,3-4-15)5-13-7(16)14-6-9(10,11)12/h15H,3-6H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.26, 5 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-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103710063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).