1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O2 — CID 107268546

IUPAC1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(O)CCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-6(14)3-2-4-12-7(15)13-5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15)
InChIKeyCXGSSQRUWKGWPM-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.01
Rot. Bonds5

About 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea

1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 107268546) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID107268546
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(O)CCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-6(14)3-2-4-12-7(15)13-5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15)
InChIKeyCXGSSQRUWKGWPM-UHFFFAOYSA-N
XLogP1.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-3-hydroxy-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 107224960
1-(2,2-Difluoroethyl)-3-(4-hydroxypentyl)urea
CID 137387215
1-(4-Hydroxycyclohexyl)-3-(2,2,2-trifluoroethyl)urea
CID 47217842
1-(3-Ethyl-2-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
CID 103657852
1-Butyl-3-(3,3-difluoro-2-hydroxypropyl)urea
CID 103734261
1-(3-Hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea
CID 103876113
1-(6-Hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea
CID 103918289
1-(4-Hydroxypentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104145106
1-Butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
CID 104859027
1-(4-Hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
CID 106843863
1-(5-Hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
CID 107302714
1-(5-Hydroxypentyl)-3-(trifluoromethyl)urea
CID 108865969

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea (CID 107268546) is 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea is CC(O)CCCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is CXGSSQRUWKGWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-6(14)3-2-4-12-7(15)13-5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15).
What are the key properties of 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 228.21 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 107268546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).