1,3-difluorocyclohexa-2,5-diene-1-carbonitrile

C7H5F2N — CID 18407276

IUPAC1,3-difluorocyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1(F)C=CCC(F)=C1
InChIInChI=1S/C7H5F2N/c8-6-2-1-3-7(9,4-6)5-10/h1,3-4H,2H2
InChIKeyNRASHBXCXMAUPW-UHFFFAOYSA-N
MW141.12 g/mol
LogP2.03
Rot. Bonds

About 1,3-difluorocyclohexa-2,5-diene-1-carbonitrile

1,3-difluorocyclohexa-2,5-diene-1-carbonitrile (PubChem CID 18407276) has the molecular formula C7H5F2N and a molecular weight of 141.12 g/mol. Its IUPAC name is 1,3-difluorocyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name1,3-difluorocyclohexa-2,5-diene-1-carbonitrile
PubChem CID18407276
Molecular FormulaC7H5F2N
Molecular Weight141.12 g/mol
Exact Mass141.04
IUPAC Name1,3-difluorocyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1(F)C=CCC(F)=C1
InChIInChI=1S/C7H5F2N/c8-6-2-1-3-7(9,4-6)5-10/h1,3-4H,2H2
InChIKeyNRASHBXCXMAUPW-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluorocyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 1,3-difluorocyclohexa-2,5-diene-1-carbonitrile (CID 18407276) is 1,3-difluorocyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 1,3-difluorocyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 1,3-difluorocyclohexa-2,5-diene-1-carbonitrile is N#CC1(F)C=CCC(F)=C1.
What is the InChIKey of 1,3-difluorocyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is NRASHBXCXMAUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2N/c8-6-2-1-3-7(9,4-6)5-10/h1,3-4H,2H2.
What are the key properties of 1,3-difluorocyclohexa-2,5-diene-1-carbonitrile?
1,3-difluorocyclohexa-2,5-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 1,3-difluorocyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 18407276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).