6-ethynyl-2,6-difluorocyclohexa-1,3-diene

C8H6F2 — CID 87090453

IUPAC6-ethynyl-2,6-difluorocyclohexa-1,3-diene
SMILESC#CC1(F)C=C(F)C=CC1
InChIInChI=1S/C8H6F2/c1-2-8(10)5-3-4-7(9)6-8/h1,3-4,6H,5H2
InChIKeyMBTGPRCPKRTHRF-UHFFFAOYSA-N
MW140.13 g/mol
LogP2.14
Rot. Bonds

About 6-ethynyl-2,6-difluorocyclohexa-1,3-diene

6-ethynyl-2,6-difluorocyclohexa-1,3-diene (PubChem CID 87090453) has the molecular formula C8H6F2 and a molecular weight of 140.13 g/mol. Its IUPAC name is 6-ethynyl-2,6-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-ethynyl-2,6-difluorocyclohexa-1,3-diene
PubChem CID87090453
Molecular FormulaC8H6F2
Molecular Weight140.13 g/mol
Exact Mass140.04
IUPAC Name6-ethynyl-2,6-difluorocyclohexa-1,3-diene
SMILESC#CC1(F)C=C(F)C=CC1
InChIInChI=1S/C8H6F2/c1-2-8(10)5-3-4-7(9)6-8/h1,3-4,6H,5H2
InChIKeyMBTGPRCPKRTHRF-UHFFFAOYSA-N
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.13
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2,6-difluorocyclohexa-1,3-diene?
The IUPAC name of 6-ethynyl-2,6-difluorocyclohexa-1,3-diene (CID 87090453) is 6-ethynyl-2,6-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 6-ethynyl-2,6-difluorocyclohexa-1,3-diene?
The canonical SMILES for 6-ethynyl-2,6-difluorocyclohexa-1,3-diene is C#CC1(F)C=C(F)C=CC1.
What is the InChIKey of 6-ethynyl-2,6-difluorocyclohexa-1,3-diene?
The InChIKey is MBTGPRCPKRTHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2/c1-2-8(10)5-3-4-7(9)6-8/h1,3-4,6H,5H2.
What are the key properties of 6-ethynyl-2,6-difluorocyclohexa-1,3-diene?
6-ethynyl-2,6-difluorocyclohexa-1,3-diene has a molecular weight of 140.13 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 87090453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).