3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea

C14H20F2N2O2 — CID 111120524

IUPAC3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
SMILESCCCCCN(CCO)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C14H20F2N2O2/c1-2-3-4-5-18(6-7-19)14(20)17-13-9-11(15)8-12(16)10-13/h8-10,19H,2-7H2,1H3,(H,17,20)
InChIKeyCFVAQNSMOPAWHH-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.98
Rot. Bonds7

About 3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea

3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea (PubChem CID 111120524) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
PubChem CID111120524
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
SMILESCCCCCN(CCO)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C14H20F2N2O2/c1-2-3-4-5-18(6-7-19)14(20)17-13-9-11(15)8-12(16)10-13/h8-10,19H,2-7H2,1H3,(H,17,20)
InChIKeyCFVAQNSMOPAWHH-UHFFFAOYSA-N
XLogP2.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
3-(3-acetylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119299
N-(3-fluorophenyl)-N'-(2-hydroxyethyl)-N'-pentyloxamide
CID 111121343
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120739
1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea
CID 111475389
1,1-dibutyl-3-(3,5-dihydroxyphenyl)urea
CID 108895483
3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120344
1-butyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1-(2-hydroxyethyl)urea
CID 110896952
1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea
CID 88673985
1-butyl-3-(1-ethylpyrazol-4-yl)-1-(2-hydroxyethyl)urea
CID 47200418
1-butyl-3-(1-ethyl-6-oxo-3-pyridinyl)-1-(2-hydroxyethyl)urea
CID 47434526

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea?
The IUPAC name of 3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea (CID 111120524) is 3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea is CCCCCN(CCO)C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea?
The InChIKey is CFVAQNSMOPAWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-2-3-4-5-18(6-7-19)14(20)17-13-9-11(15)8-12(16)10-13/h8-10,19H,2-7H2,1H3,(H,17,20).
What are the key properties of 3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea?
3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea has a molecular weight of 286.32 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea is sourced from PubChem (CID 111120524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).