4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile

C7H4F3N — CID 152599351

IUPAC4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(F)C(F)(F)C1
InChIInChI=1S/C7H4F3N/c8-6-2-1-5(4-11)3-7(6,9)10/h1-2H,3H2
InChIKeyYXEPLXZMWBYOPF-UHFFFAOYSA-N
MW159.11 g/mol
LogP2.33
Rot. Bonds

About 4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile

4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile (PubChem CID 152599351) has the molecular formula C7H4F3N and a molecular weight of 159.11 g/mol. Its IUPAC name is 4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile
PubChem CID152599351
Molecular FormulaC7H4F3N
Molecular Weight159.11 g/mol
Exact Mass159.03
IUPAC Name4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(F)C(F)(F)C1
InChIInChI=1S/C7H4F3N/c8-6-2-1-5(4-11)3-7(6,9)10/h1-2H,3H2
InChIKeyYXEPLXZMWBYOPF-UHFFFAOYSA-N
XLogP2.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.11
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile (CID 152599351) is 4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(F)C(F)(F)C1.
What is the InChIKey of 4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is YXEPLXZMWBYOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N/c8-6-2-1-5(4-11)3-7(6,9)10/h1-2H,3H2.
What are the key properties of 4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile?
4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 159.11 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trifluorocyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 152599351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).