4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile

C14H15FN2O — CID 103793542

IUPAC4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
SMILESCC(C)(C#N)CCCOc1ccc(C#N)cc1F
InChIInChI=1S/C14H15FN2O/c1-14(2,10-17)6-3-7-18-13-5-4-11(9-16)8-12(13)15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyZMYCAFTYYCECSH-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.41
Rot. Bonds5

About 4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile

4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile (PubChem CID 103793542) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
PubChem CID103793542
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
SMILESCC(C)(C#N)CCCOc1ccc(C#N)cc1F
InChIInChI=1S/C14H15FN2O/c1-14(2,10-17)6-3-7-18-13-5-4-11(9-16)8-12(13)15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyZMYCAFTYYCECSH-UHFFFAOYSA-N
XLogP3.41
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.41
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-nonoxybenzonitrile
CID 107670423
6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
CID 106832439
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712998
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708892
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile
CID 107667022
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
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-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile (CID 103793542) is 4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile is CC(C)(C#N)CCCOc1ccc(C#N)cc1F.
What is the InChIKey of 4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile?
The InChIKey is ZMYCAFTYYCECSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-14(2,10-17)6-3-7-18-13-5-4-11(9-16)8-12(13)15/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile?
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile has a molecular weight of 246.28 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 103793542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).