3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea

C13H16FN3O2 — CID 111508730

IUPAC3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NCc1cc(C#N)ccc1F
InChIInChI=1S/C13H16FN3O2/c1-2-17(5-6-18)13(19)16-9-11-7-10(8-15)3-4-12(11)14/h3-4,7,18H,2,5-6,9H2,1H3,(H,16,19)
InChIKeyOJPIYTMZSKZFMV-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.22
Rot. Bonds5

About 3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea

3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea (PubChem CID 111508730) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
PubChem CID111508730
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NCc1cc(C#N)ccc1F
InChIInChI=1S/C13H16FN3O2/c1-2-17(5-6-18)13(19)16-9-11-7-10(8-15)3-4-12(11)14/h3-4,7,18H,2,5-6,9H2,1H3,(H,16,19)
InChIKeyOJPIYTMZSKZFMV-UHFFFAOYSA-N
XLogP1.22
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-[(2-ethylphenyl)methyl]-1-(2-hydroxyethyl)urea
CID 111455825
1-ethyl-1-(2-hydroxyethyl)-3-[(2-methylphenyl)methyl]urea
CID 108897193
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624
1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111482961
3-cyano-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 60653626
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-(4-ethylphenyl)-2-hydroxyethyl]urea
CID 109390070
3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
CID 51100896
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile
CID 113259423
1-butyl-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111498286

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea (CID 111508730) is 3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea is CCN(CCO)C(=O)NCc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The InChIKey is OJPIYTMZSKZFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-2-17(5-6-18)13(19)16-9-11-7-10(8-15)3-4-12(11)14/h3-4,7,18H,2,5-6,9H2,1H3,(H,16,19).
What are the key properties of 3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea?
3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea has a molecular weight of 265.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 111508730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).