1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene

C9H10F2O — CID 89020439

IUPAC1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C(OCC)=CC=C(F)C1F
InChIInChI=1S/C9H10F2O/c1-3-12-8-5-4-7(10)9(11)6(8)2/h4-5,9H,2-3H2,1H3
InChIKeyAZRMXQRMPKYIQY-UHFFFAOYSA-N
MW172.17 g/mol
LogP2.67
Rot. Bonds2

About 1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene

1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene (PubChem CID 89020439) has the molecular formula C9H10F2O and a molecular weight of 172.17 g/mol. Its IUPAC name is 1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene
PubChem CID89020439
Molecular FormulaC9H10F2O
Molecular Weight172.17 g/mol
Exact Mass172.07
IUPAC Name1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C(OCC)=CC=C(F)C1F
InChIInChI=1S/C9H10F2O/c1-3-12-8-5-4-7(10)9(11)6(8)2/h4-5,9H,2-3H2,1H3
InChIKeyAZRMXQRMPKYIQY-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene?
The IUPAC name of 1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene (CID 89020439) is 1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene is C=C1C(OCC)=CC=C(F)C1F.
What is the InChIKey of 1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene?
The InChIKey is AZRMXQRMPKYIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O/c1-3-12-8-5-4-7(10)9(11)6(8)2/h4-5,9H,2-3H2,1H3.
What are the key properties of 1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene?
1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene has a molecular weight of 172.17 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 89020439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).