1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile

C8H5F4N — CID 68544415

IUPAC1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(F)C=CC=CC1C(F)(F)F
InChIInChI=1S/C8H5F4N/c9-7(5-13)4-2-1-3-6(7)8(10,11)12/h1-4,6H
InChIKeyUYOPWSXBZCOUSG-UHFFFAOYSA-N
MW191.13 g/mol
LogP2.52
Rot. Bonds

About 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile

1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 68544415) has the molecular formula C8H5F4N and a molecular weight of 191.13 g/mol. Its IUPAC name is 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID68544415
Molecular FormulaC8H5F4N
Molecular Weight191.13 g/mol
Exact Mass191.04
IUPAC Name1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(F)C=CC=CC1C(F)(F)F
InChIInChI=1S/C8H5F4N/c9-7(5-13)4-2-1-3-6(7)8(10,11)12/h1-4,6H
InChIKeyUYOPWSXBZCOUSG-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,5,6-Tetrafluorophthalonitrile
CID 66764322
m-Difluoro-benzonitrile
CID 129733126
Dihydrophthalonitrile
CID 14338146
2-[3-(trifluoromethyl)-9aH-benzo[7]annulen-7-yl]acetonitrile
CID 19915677
1,4,5,6-Tetrafluorocyclohexa-3,5-diene-1,2-dicarbonitrile
CID 22993067
1,6-Difluorocyclohexa-2,4-diene-1-carbonitrile
CID 23160350
4-Fluorocyclohexa-2,4-diene-1-carbonitrile
CID 58039812
1-Fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
CID 66671274
1,3,4,5-Tetrafluorocyclohexa-3,5-diene-1,2-dicarbonitrile
CID 67797322
2-Fluorocyclohexa-2,4-diene-1-carbonitrile
CID 68244663
1-Fluoro-2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile
CID 68544412
6-Fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
CID 68771515

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (CID 68544415) is 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is N#CC1(F)C=CC=CC1C(F)(F)F.
What is the InChIKey of 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is UYOPWSXBZCOUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4N/c9-7(5-13)4-2-1-3-6(7)8(10,11)12/h1-4,6H.
What are the key properties of 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 191.13 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 68544415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).