3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea

C17H15F2N3O2 — CID 78839338

IUPAC3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea
SMILESCN(CCOc1ccccc1F)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C17H15F2N3O2/c1-22(8-9-24-16-5-3-2-4-14(16)19)17(23)21-15-7-6-13(18)10-12(15)11-20/h2-7,10H,8-9H2,1H3,(H,21,23)
InChIKeyGJEVVAVGDNOFEY-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.38
Rot. Bonds5

About 3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea

3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea (PubChem CID 78839338) has the molecular formula C17H15F2N3O2 and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea
PubChem CID78839338
Molecular FormulaC17H15F2N3O2
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea
SMILESCN(CCOc1ccccc1F)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C17H15F2N3O2/c1-22(8-9-24-16-5-3-2-4-14(16)19)17(23)21-15-7-6-13(18)10-12(15)11-20/h2-7,10H,8-9H2,1H3,(H,21,23)
InChIKeyGJEVVAVGDNOFEY-UHFFFAOYSA-N
XLogP3.38
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 78839739
3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 78839337
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-(2-fluorophenoxy)ethyl-methylamino]benzonitrile
CID 133294688
3-fluoro-N-[2-(2-fluorophenoxy)ethyl]-N-methylbenzamide
CID 134044702
1-[2-(2-fluorophenoxy)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554358
methyl 3-[2-[3-[[2-(2-fluorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]ethynyl]benzoate
CID 55740061
N-(2-cyano-4-fluorophenyl)-2-fluoro-6-methoxybenzamide
CID 82683757
N-(2-cyanophenyl)-4-(2-fluorophenoxy)butanamide
CID 43824295
N-(3-cyanothiophen-2-yl)-2-[2-(2-fluorophenoxy)ethyl-methylamino]acetamide
CID 26387602
N-(2,4-difluorophenyl)-3-(2-fluorophenoxy)propanamide
CID 51158552

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea?
The IUPAC name of 3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea (CID 78839338) is 3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea.
What is the SMILES notation for 3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea?
The canonical SMILES for 3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea is CN(CCOc1ccccc1F)C(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea?
The InChIKey is GJEVVAVGDNOFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2/c1-22(8-9-24-16-5-3-2-4-14(16)19)17(23)21-15-7-6-13(18)10-12(15)11-20/h2-7,10H,8-9H2,1H3,(H,21,23).
What are the key properties of 3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea?
3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea has a molecular weight of 331.32 g/mol, XLogP of 3.38, 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-[2-(2-fluorophenoxy)ethyl]-1-methylurea is sourced from PubChem (CID 78839338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).