2,4-difluorocyclohexa-1,5-diene-1-carbonitrile

C7H5F2N — CID 89054419

IUPAC2,4-difluorocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=C(F)CC(F)C=C1
InChIInChI=1S/C7H5F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-2,6H,3H2
InChIKeyZAGJOAUZJMYZJH-UHFFFAOYSA-N
MW141.12 g/mol
LogP2.03
Rot. Bonds

About 2,4-difluorocyclohexa-1,5-diene-1-carbonitrile

2,4-difluorocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89054419) has the molecular formula C7H5F2N and a molecular weight of 141.12 g/mol. Its IUPAC name is 2,4-difluorocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2,4-difluorocyclohexa-1,5-diene-1-carbonitrile
PubChem CID89054419
Molecular FormulaC7H5F2N
Molecular Weight141.12 g/mol
Exact Mass141.04
IUPAC Name2,4-difluorocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=C(F)CC(F)C=C1
InChIInChI=1S/C7H5F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-2,6H,3H2
InChIKeyZAGJOAUZJMYZJH-UHFFFAOYSA-N
XLogP2.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.12
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluorocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2,4-difluorocyclohexa-1,5-diene-1-carbonitrile (CID 89054419) is 2,4-difluorocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2,4-difluorocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2,4-difluorocyclohexa-1,5-diene-1-carbonitrile is N#CC1=C(F)CC(F)C=C1.
What is the InChIKey of 2,4-difluorocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is ZAGJOAUZJMYZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-2,6H,3H2.
What are the key properties of 2,4-difluorocyclohexa-1,5-diene-1-carbonitrile?
2,4-difluorocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 141.12 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluorocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89054419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).