2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene

C9H8F2O — CID 67047764

IUPAC2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene
SMILESCC#COC1(F)C=C(F)C=CC1
InChIInChI=1S/C9H8F2O/c1-2-6-12-9(11)5-3-4-8(10)7-9/h3-4,7H,5H2,1H3
InChIKeyZEYLXIHOEHPVAB-UHFFFAOYSA-N
MW170.16 g/mol
LogP2.46
Rot. Bonds1

About 2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene

2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene (PubChem CID 67047764) has the molecular formula C9H8F2O and a molecular weight of 170.16 g/mol. Its IUPAC name is 2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene
PubChem CID67047764
Molecular FormulaC9H8F2O
Molecular Weight170.16 g/mol
Exact Mass170.05
IUPAC Name2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene
SMILESCC#COC1(F)C=C(F)C=CC1
InChIInChI=1S/C9H8F2O/c1-2-6-12-9(11)5-3-4-8(10)7-9/h3-4,7H,5H2,1H3
InChIKeyZEYLXIHOEHPVAB-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene?
The IUPAC name of 2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene (CID 67047764) is 2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene.
What is the SMILES notation for 2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene?
The canonical SMILES for 2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene is CC#COC1(F)C=C(F)C=CC1.
What is the InChIKey of 2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene?
The InChIKey is ZEYLXIHOEHPVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O/c1-2-6-12-9(11)5-3-4-8(10)7-9/h3-4,7H,5H2,1H3.
What are the key properties of 2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene?
2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene has a molecular weight of 170.16 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-6-prop-1-ynoxycyclohexa-1,3-diene is sourced from PubChem (CID 67047764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).