1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile

C8H3ClF2N2 — CID 19094825

IUPAC1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile
SMILESN#CC1=C(F)C=CC(Cl)(C#N)C1F
InChIInChI=1S/C8H3ClF2N2/c9-8(4-13)2-1-6(10)5(3-12)7(8)11/h1-2,7H
InChIKeyJZTBMPSNMMOFDX-UHFFFAOYSA-N
MW200.58 g/mol
LogP2.14
Rot. Bonds

About 1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile

1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile (PubChem CID 19094825) has the molecular formula C8H3ClF2N2 and a molecular weight of 200.58 g/mol. Its IUPAC name is 1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile
PubChem CID19094825
Molecular FormulaC8H3ClF2N2
Molecular Weight200.58 g/mol
Exact Mass200.00
IUPAC Name1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile
SMILESN#CC1=C(F)C=CC(Cl)(C#N)C1F
InChIInChI=1S/C8H3ClF2N2/c9-8(4-13)2-1-6(10)5(3-12)7(8)11/h1-2,7H
InChIKeyJZTBMPSNMMOFDX-UHFFFAOYSA-N
XLogP2.14
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.58
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The IUPAC name of 1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile (CID 19094825) is 1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile.
What is the SMILES notation for 1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The canonical SMILES for 1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile is N#CC1=C(F)C=CC(Cl)(C#N)C1F.
What is the InChIKey of 1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The InChIKey is JZTBMPSNMMOFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF2N2/c9-8(4-13)2-1-6(10)5(3-12)7(8)11/h1-2,7H.
What are the key properties of 1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile has a molecular weight of 200.58 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile is sourced from PubChem (CID 19094825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).