2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide

C11H12F2N2O — CID 117043560

IUPAC2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide
SMILESCOc1cc(F)c(CCN(C)C#N)cc1F
InChIInChI=1S/C11H12F2N2O/c1-15(7-14)4-3-8-5-10(13)11(16-2)6-9(8)12/h5-6H,3-4H2,1-2H3
InChIKeyHVUNFHMGKFJSBU-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.93
Rot. Bonds4

About 2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide

2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide (PubChem CID 117043560) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide.

Molecular Properties

Compound Name2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide
PubChem CID117043560
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide
SMILESCOc1cc(F)c(CCN(C)C#N)cc1F
InChIInChI=1S/C11H12F2N2O/c1-15(7-14)4-3-8-5-10(13)11(16-2)6-9(8)12/h5-6H,3-4H2,1-2H3
InChIKeyHVUNFHMGKFJSBU-UHFFFAOYSA-N
XLogP1.93
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(2,5-difluoro-4-methoxyphenyl)methyl-methylcyanamide
CID 117043406
1-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168702
2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
CID 117043452
2-(2,5-dimethoxy-3,4-dimethylphenyl)ethyl-methylcyanamide
CID 117043597
2-[2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylamino]acetamide
CID 115260283
2-amino-N-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]-N-methylacetamide
CID 115151774
2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide
CID 117043513
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 115129623
2-(2-methoxy-5-propan-2-ylphenyl)ethyl-methylcyanamide
CID 117043469
3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide
CID 117043515
N-[(5-fluoro-4-methoxy-2-methylphenyl)methyl]-N-methylhydroxylamine
CID 84775248

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide?
The IUPAC name of 2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide (CID 117043560) is 2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide.
What is the SMILES notation for 2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide?
The canonical SMILES for 2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide is COc1cc(F)c(CCN(C)C#N)cc1F.
What is the InChIKey of 2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide?
The InChIKey is HVUNFHMGKFJSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O/c1-15(7-14)4-3-8-5-10(13)11(16-2)6-9(8)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide?
2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide has a molecular weight of 226.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide is sourced from PubChem (CID 117043560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).