1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile

C8H5F4N — CID 68544412

IUPAC1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1(F)C=CCC=C1C(F)(F)F
InChIInChI=1S/C8H5F4N/c9-7(5-13)4-2-1-3-6(7)8(10,11)12/h2-4H,1H2
InChIKeyRYNYKQALQFITOA-UHFFFAOYSA-N
MW191.13 g/mol
LogP2.67
Rot. Bonds

About 1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile

1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile (PubChem CID 68544412) has the molecular formula C8H5F4N and a molecular weight of 191.13 g/mol. Its IUPAC name is 1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile
PubChem CID68544412
Molecular FormulaC8H5F4N
Molecular Weight191.13 g/mol
Exact Mass191.04
IUPAC Name1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1(F)C=CCC=C1C(F)(F)F
InChIInChI=1S/C8H5F4N/c9-7(5-13)4-2-1-3-6(7)8(10,11)12/h2-4H,1H2
InChIKeyRYNYKQALQFITOA-UHFFFAOYSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.13
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3,3,6,6-Tetrafluoro-1,4-cyclo-hexadienyl)acetonitrile
CID 129738409
2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile
CID 19915677
3,4-Difluorocyclohexa-1,5-diene-1,4-dicarbonitrile
CID 22463469
2,6-Difluorocyclohexa-1,4-diene-1-carbonitrile
CID 57095327
1-Fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
CID 68544415
5-(Difluoromethyl)-5-fluorocyclohexa-1,3-diene-1-carbonitrile
CID 68721035
6-Fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
CID 69235346
2-[1,4-Bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
CID 87714338
3-[2,4-Difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,5-dien-1-yl]propanenitrile
CID 87737101
3-[2,4-Difluoro-3,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propanenitrile
CID 87737103
2-(Trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile
CID 91284000
1,5-Difluoro-6-methylidenecyclohexa-2,4-diene-1-carbonitrile
CID 140494778

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile (CID 68544412) is 1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile is N#CC1(F)C=CCC=C1C(F)(F)F.
What is the InChIKey of 1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is RYNYKQALQFITOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4N/c9-7(5-13)4-2-1-3-6(7)8(10,11)12/h2-4H,1H2.
What are the key properties of 1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile?
1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 191.13 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 68544412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).