3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea

C17H16FN3O2 — CID 78839739

IUPAC3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea
SMILESCN(CCOc1ccccc1)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C17H16FN3O2/c1-21(9-10-23-15-5-3-2-4-6-15)17(22)20-16-8-7-14(18)11-13(16)12-19/h2-8,11H,9-10H2,1H3,(H,20,22)
InChIKeyRFOQERWZLAWANE-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.24
Rot. Bonds5

About 3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea

3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea (PubChem CID 78839739) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea
PubChem CID78839739
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea
SMILESCN(CCOc1ccccc1)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C17H16FN3O2/c1-21(9-10-23-15-5-3-2-4-6-15)17(22)20-16-8-7-14(18)11-13(16)12-19/h2-8,11H,9-10H2,1H3,(H,20,22)
InChIKeyRFOQERWZLAWANE-UHFFFAOYSA-N
XLogP3.24
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 78839337
3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea
CID 78839338
1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea
CID 78839682
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810
3-(2-fluorophenyl)-1-methyl-1-(3-phenoxypropyl)urea
CID 86980273
3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82017138
1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 78838970
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea
CID 55694053
2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82683480
N-(2-chloro-4-fluorophenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8797671
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea?
The IUPAC name of 3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea (CID 78839739) is 3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea.
What is the SMILES notation for 3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea?
The canonical SMILES for 3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea is CN(CCOc1ccccc1)C(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea?
The InChIKey is RFOQERWZLAWANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-21(9-10-23-15-5-3-2-4-6-15)17(22)20-16-8-7-14(18)11-13(16)12-19/h2-8,11H,9-10H2,1H3,(H,20,22).
What are the key properties of 3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea?
3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea has a molecular weight of 313.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea is sourced from PubChem (CID 78839739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).