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

C7H13F3N2O2 — CID 106843863

IUPAC1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCCO)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O2/c8-7(9,10)5-12-6(14)11-3-1-2-4-13/h13H,1-5H2,(H2,11,12,14)
InChIKeyVPXBETNOSWDBHY-UHFFFAOYSA-N
MW214.19 g/mol
LogP0.62
Rot. Bonds5

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

1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 106843863) has the molecular formula C7H13F3N2O2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID106843863
Molecular FormulaC7H13F3N2O2
Molecular Weight214.19 g/mol
Exact Mass214.09
IUPAC Name1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCCO)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O2/c8-7(9,10)5-12-6(14)11-3-1-2-4-13/h13H,1-5H2,(H2,11,12,14)
InChIKeyVPXBETNOSWDBHY-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Monohydroxybutylurea
CID 22179648
(4,4,4-Trifluoro-1-hydroxybutan-2-yl)urea
CID 89360509
1-(3-Hydroxypropyl)-3-(trifluoromethyl)urea
CID 108865955
(2-Fluoro-3-hydroxypropyl)urea
CID 135162928
1-(2,2-Difluoroethyl)-3-(4-hydroxypentyl)urea
CID 137387215
1-[(2S)-1-hydroxybutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 52623095
1-[(2R)-1-hydroxybutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 52623096
1-(1-Hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 75885229
1-(4-Hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 103710063
1-(6-Hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea
CID 103918289
1-(2,2-Difluoro-3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858625
3-(2,2-Difluoro-3-hydroxypropyl)-1,1-dimethylurea
CID 104858636

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea (CID 106843863) is 1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCCCCO)NCC(F)(F)F.
What is the InChIKey of 1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VPXBETNOSWDBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O2/c8-7(9,10)5-12-6(14)11-3-1-2-4-13/h13H,1-5H2,(H2,11,12,14).
What are the key properties of 1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 214.19 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 106843863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).