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

C8H5F4N — CID 69235346

IUPAC6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC=CC1(F)C(F)(F)F
InChIInChI=1S/C8H5F4N/c9-7(8(10,11)12)4-2-1-3-6(7)5-13/h1-4,6H
InChIKeyJVMNRKVBICOGTB-UHFFFAOYSA-N
MW191.13 g/mol
LogP2.52
Rot. Bonds

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

6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 69235346) has the molecular formula C8H5F4N and a molecular weight of 191.13 g/mol. Its IUPAC name is 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID69235346
Molecular FormulaC8H5F4N
Molecular Weight191.13 g/mol
Exact Mass191.04
IUPAC Name6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC=CC1(F)C(F)(F)F
InChIInChI=1S/C8H5F4N/c9-7(8(10,11)12)4-2-1-3-6(7)5-13/h1-4,6H
InChIKeyJVMNRKVBICOGTB-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

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CID 19915677
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CID 22993067
CID 22993067
CID 23160350
CID 23160350
CID 58039812
CID 58039812
CID 66671274
CID 66671274
CID 67797322
CID 67797322
CID 68244663
CID 68244663
CID 68544412
CID 68544412
CID 68544415
CID 68544415

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (CID 69235346) is 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC=CC1(F)C(F)(F)F.
What is the InChIKey of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is JVMNRKVBICOGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4N/c9-7(8(10,11)12)4-2-1-3-6(7)5-13/h1-4,6H.
What are the key properties of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
6-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 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 69235346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).