4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C8H5F4N — CID 176984796

IUPAC4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(C(F)(F)F)C=C(F)CC1
InChIInChI=1S/C8H5F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h3H,1-2H2
InChIKeyLTAJFYJYHQIDGK-UHFFFAOYSA-N
MW191.13 g/mol
LogP3.02
Rot. Bonds

About 4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 176984796) has the molecular formula C8H5F4N and a molecular weight of 191.13 g/mol. Its IUPAC name is 4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID176984796
Molecular FormulaC8H5F4N
Molecular Weight191.13 g/mol
Exact Mass191.04
IUPAC Name4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(C(F)(F)F)C=C(F)CC1
InChIInChI=1S/C8H5F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h3H,1-2H2
InChIKeyLTAJFYJYHQIDGK-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 176984796) is 4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is N#CC1=C(C(F)(F)F)C=C(F)CC1.
What is the InChIKey of 4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is LTAJFYJYHQIDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h3H,1-2H2.
What are the key properties of 4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 191.13 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 176984796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).