5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile

C14H16ClF2NO — CID 79888422

IUPAC5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1c(F)cc(CCl)cc1F
InChIInChI=1S/C14H16ClF2NO/c1-14(2,9-18)4-3-5-19-13-11(16)6-10(8-15)7-12(13)17/h6-7H,3-5,8H2,1-2H3
InChIKeyZMMUXJLBSXGFBH-UHFFFAOYSA-N
MW287.74 g/mol
LogP4.41
Rot. Bonds6

About 5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile

5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile (PubChem CID 79888422) has the molecular formula C14H16ClF2NO and a molecular weight of 287.74 g/mol. Its IUPAC name is 5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
PubChem CID79888422
Molecular FormulaC14H16ClF2NO
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1c(F)cc(CCl)cc1F
InChIInChI=1S/C14H16ClF2NO/c1-14(2,9-18)4-3-5-19-13-11(16)6-10(8-15)7-12(13)17/h6-7H,3-5,8H2,1-2H3
InChIKeyZMMUXJLBSXGFBH-UHFFFAOYSA-N
XLogP4.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 107745493
4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 79892079
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile
CID 106710547
2-[4-(chloromethyl)-2,6-difluorophenoxy]acetonitrile
CID 79888430
1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine
CID 115513282
5-(chloromethyl)-1,3-difluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564276
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304
4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride
CID 82911686

Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile (CID 79888422) is 5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1c(F)cc(CCl)cc1F.
What is the InChIKey of 5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is ZMMUXJLBSXGFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO/c1-14(2,9-18)4-3-5-19-13-11(16)6-10(8-15)7-12(13)17/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile?
5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 287.74 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 79888422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).