2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile

C12H16FN — CID 170567159

IUPAC2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile
SMILESCCC(C#N)C1C=CC(F)=CC1(C)C
InChIInChI=1S/C12H16FN/c1-4-9(8-14)11-6-5-10(13)7-12(11,2)3/h5-7,9,11H,4H2,1-3H3
InChIKeyYNQASAUVMODYKP-UHFFFAOYSA-N
MW193.26 g/mol
LogP3.60
Rot. Bonds2

About 2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile

2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile (PubChem CID 170567159) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is 2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile
PubChem CID170567159
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile
SMILESCCC(C#N)C1C=CC(F)=CC1(C)C
InChIInChI=1S/C12H16FN/c1-4-9(8-14)11-6-5-10(13)7-12(11,2)3/h5-7,9,11H,4H2,1-3H3
InChIKeyYNQASAUVMODYKP-UHFFFAOYSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile?
The IUPAC name of 2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile (CID 170567159) is 2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile.
What is the SMILES notation for 2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile?
The canonical SMILES for 2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile is CCC(C#N)C1C=CC(F)=CC1(C)C.
What is the InChIKey of 2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile?
The InChIKey is YNQASAUVMODYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN/c1-4-9(8-14)11-6-5-10(13)7-12(11,2)3/h5-7,9,11H,4H2,1-3H3.
What are the key properties of 2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile?
2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile has a molecular weight of 193.26 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-6,6-dimethylcyclohexa-2,4-dien-1-yl)butanenitrile is sourced from PubChem (CID 170567159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).