4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide

C13H15FN2O2 — CID 107670437

IUPAC4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOc1ccc(C#N)cc1F
InChIInChI=1S/C13H15FN2O2/c1-16(2)13(17)4-3-7-18-12-6-5-10(9-15)8-11(12)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyZXLVMIBRGOQSRO-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.94
Rot. Bonds5

About 4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide

4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide (PubChem CID 107670437) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide
PubChem CID107670437
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOc1ccc(C#N)cc1F
InChIInChI=1S/C13H15FN2O2/c1-16(2)13(17)4-3-7-18-12-6-5-10(9-15)8-11(12)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyZXLVMIBRGOQSRO-UHFFFAOYSA-N
XLogP1.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 107666528
3-fluoro-4-nonoxybenzonitrile
CID 107670423
3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile
CID 107666584
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile
CID 107667022
3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 62348292
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile
CID 103793465

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide?
The IUPAC name of 4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide (CID 107670437) is 4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide.
What is the SMILES notation for 4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide?
The canonical SMILES for 4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide is CN(C)C(=O)CCCOc1ccc(C#N)cc1F.
What is the InChIKey of 4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide?
The InChIKey is ZXLVMIBRGOQSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-16(2)13(17)4-3-7-18-12-6-5-10(9-15)8-11(12)14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide?
4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide has a molecular weight of 250.27 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide is sourced from PubChem (CID 107670437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).