1-(5-hydroxypentyl)-3-(trifluoromethyl)urea

C7H13F3N2O2 — CID 108865969

IUPAC1-(5-hydroxypentyl)-3-(trifluoromethyl)urea
SMILESO=C(NCCCCCO)NC(F)(F)F
InChIInChI=1S/C7H13F3N2O2/c8-7(9,10)12-6(14)11-4-2-1-3-5-13/h13H,1-5H2,(H2,11,12,14)
InChIKeyXFQYXACMKKPUAG-UHFFFAOYSA-N
MW214.19 g/mol
LogP0.97
Rot. Bonds5

About 1-(5-hydroxypentyl)-3-(trifluoromethyl)urea

1-(5-hydroxypentyl)-3-(trifluoromethyl)urea (PubChem CID 108865969) has the molecular formula C7H13F3N2O2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 1-(5-hydroxypentyl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(5-hydroxypentyl)-3-(trifluoromethyl)urea
PubChem CID108865969
Molecular FormulaC7H13F3N2O2
Molecular Weight214.19 g/mol
Exact Mass214.09
IUPAC Name1-(5-hydroxypentyl)-3-(trifluoromethyl)urea
SMILESO=C(NCCCCCO)NC(F)(F)F
InChIInChI=1S/C7H13F3N2O2/c8-7(9,10)12-6(14)11-4-2-1-3-5-13/h13H,1-5H2,(H2,11,12,14)
InChIKeyXFQYXACMKKPUAG-UHFFFAOYSA-N
XLogP0.97
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-Hydroxypentyl)trifluoroacetamide
CID 4459265
[5-Hydroxy-2-(trifluoromethyl)pentyl]urea
CID 151699569
1-(5-Hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 103859162
1-(6-Hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea
CID 103918289
1-(4-Hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
CID 106843863
1-(5-Hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 107198916
1-(4-Hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
CID 107268546
1-(5-Hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
CID 107302714
2,2-difluoro-N-(5-hydroxypentyl)acetamide
CID 107318434
1-(5-Hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 111474170
1-(2,2-Difluoroethyl)-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
CID 112045564
1-(5-Hydroxypentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 112125723

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxypentyl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(5-hydroxypentyl)-3-(trifluoromethyl)urea (CID 108865969) is 1-(5-hydroxypentyl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(5-hydroxypentyl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(5-hydroxypentyl)-3-(trifluoromethyl)urea is O=C(NCCCCCO)NC(F)(F)F.
What is the InChIKey of 1-(5-hydroxypentyl)-3-(trifluoromethyl)urea?
The InChIKey is XFQYXACMKKPUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O2/c8-7(9,10)12-6(14)11-4-2-1-3-5-13/h13H,1-5H2,(H2,11,12,14).
What are the key properties of 1-(5-hydroxypentyl)-3-(trifluoromethyl)urea?
1-(5-hydroxypentyl)-3-(trifluoromethyl)urea has a molecular weight of 214.19 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxypentyl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 108865969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).