1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea

C8H16F2N2O2 — CID 104859027

IUPAC1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
SMILESCCCCNC(=O)NCC(F)(F)CO
InChIInChI=1S/C8H16F2N2O2/c1-2-3-4-11-7(14)12-5-8(9,10)6-13/h13H,2-6H2,1H3,(H2,11,12,14)
InChIKeyFHCQNLZQAHCDGX-UHFFFAOYSA-N
MW210.22 g/mol
LogP0.71
Rot. Bonds6

About 1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea

1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea (PubChem CID 104859027) has the molecular formula C8H16F2N2O2 and a molecular weight of 210.22 g/mol. Its IUPAC name is 1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
PubChem CID104859027
Molecular FormulaC8H16F2N2O2
Molecular Weight210.22 g/mol
Exact Mass210.12
IUPAC Name1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
SMILESCCCCNC(=O)NCC(F)(F)CO
InChIInChI=1S/C8H16F2N2O2/c1-2-3-4-11-7(14)12-5-8(9,10)6-13/h13H,2-6H2,1H3,(H2,11,12,14)
InChIKeyFHCQNLZQAHCDGX-UHFFFAOYSA-N
XLogP0.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 50.71
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

1,3-Bis(3-hydroxypropyl)urea
CID 11658371
1-Ethyl-3-(3-hydroxypropyl)urea
CID 4113675
1-Butyl-3-(3-hydroxypropyl)-1-propylurea
CID 127578321
1-Tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
CID 104859023
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-Cyclobutyl-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)urea
CID 102846906
1-(4-Hydroxy-2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 103710063
1-Butyl-3-(3,3-difluoro-2-hydroxypropyl)urea
CID 103734261
1-(6-Hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea
CID 103918289
1-(4-Hydroxypentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104145106

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea?
The IUPAC name of 1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea (CID 104859027) is 1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea.
What is the SMILES notation for 1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea?
The canonical SMILES for 1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea is CCCCNC(=O)NCC(F)(F)CO.
What is the InChIKey of 1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea?
The InChIKey is FHCQNLZQAHCDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O2/c1-2-3-4-11-7(14)12-5-8(9,10)6-13/h13H,2-6H2,1H3,(H2,11,12,14).
What are the key properties of 1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea?
1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea has a molecular weight of 210.22 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea is sourced from PubChem (CID 104859027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).