6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile

C15H17F4NO — CID 106710554

IUPAC6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F4NO/c1-14(2,10-20)7-3-4-8-21-11-5-6-13(16)12(9-11)15(17,18)19/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyOFVNCGNYBKBUML-UHFFFAOYSA-N
MW303.30 g/mol
LogP4.94
Rot. Bonds6

About 6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile

6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106710554) has the molecular formula C15H17F4NO and a molecular weight of 303.30 g/mol. Its IUPAC name is 6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
PubChem CID106710554
Molecular FormulaC15H17F4NO
Molecular Weight303.30 g/mol
Exact Mass303.12
IUPAC Name6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F4NO/c1-14(2,10-20)7-3-4-8-21-11-5-6-13(16)12(9-11)15(17,18)19/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyOFVNCGNYBKBUML-UHFFFAOYSA-N
XLogP4.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
CID 107675216
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039
2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 107720244
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
CID 102747160
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 102747179
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257858
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide
CID 102747732

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile (CID 106710554) is 6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is OFVNCGNYBKBUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO/c1-14(2,10-20)7-3-4-8-21-11-5-6-13(16)12(9-11)15(17,18)19/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile?
6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 303.30 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).