3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane

C14H19F2N3O2 — CID 145443388

IUPAC3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane
SMILESCC.CCc1c(F)c(F)cc(C#N)c1NC(=O)N(C)OC
InChIInChI=1S/C12H13F2N3O2.C2H6/c1-4-8-10(14)9(13)5-7(6-15)11(8)16-12(18)17(2)19-3;1-2/h5H,4H2,1-3H3,(H,16,18);1-2H3
InChIKeyHNFWJUDCGUVRGD-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.45
Rot. Bonds3

About 3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane

3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane (PubChem CID 145443388) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane.

Molecular Properties

Compound Name3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane
PubChem CID145443388
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane
SMILESCC.CCc1c(F)c(F)cc(C#N)c1NC(=O)N(C)OC
InChIInChI=1S/C12H13F2N3O2.C2H6/c1-4-8-10(14)9(13)5-7(6-15)11(8)16-12(18)17(2)19-3;1-2/h5H,4H2,1-3H3,(H,16,18);1-2H3
InChIKeyHNFWJUDCGUVRGD-UHFFFAOYSA-N
XLogP3.45
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-(6-cyano-3,4-difluoro-2-sulfanylphenyl)carbamate
CID 134177698
1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea
CID 134267306
3-ethyl-5-fluoro-2,4-dimethylbenzonitrile
CID 129276902
ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate
CID 161439798
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
N-(4-cyano-2-fluoro-5-methoxyphenyl)-2-pentoxyacetamide
CID 126832694
methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate
CID 134613383
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
CID 134613707

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane?
The IUPAC name of 3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane (CID 145443388) is 3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane.
What is the SMILES notation for 3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane?
The canonical SMILES for 3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane is CC.CCc1c(F)c(F)cc(C#N)c1NC(=O)N(C)OC.
What is the InChIKey of 3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane?
The InChIKey is HNFWJUDCGUVRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2.C2H6/c1-4-8-10(14)9(13)5-7(6-15)11(8)16-12(18)17(2)19-3;1-2/h5H,4H2,1-3H3,(H,16,18);1-2H3.
What are the key properties of 3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane?
3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane has a molecular weight of 299.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyano-2-ethyl-3,4-difluorophenyl)-1-methoxy-1-methylurea;ethane is sourced from PubChem (CID 145443388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).