1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene

C9H12F2O2 — CID 123712115

IUPAC1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(OC(C)(F)F)=C1
InChIInChI=1S/C9H12F2O2/c1-9(10,11)13-8-5-3-4-7(6-8)12-2/h4,6H,3,5H2,1-2H3
InChIKeyNJHRRVAYDWHDDR-UHFFFAOYSA-N
MW190.19 g/mol
LogP2.82
Rot. Bonds3

About 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene

1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene (PubChem CID 123712115) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene
PubChem CID123712115
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(OC(C)(F)F)=C1
InChIInChI=1S/C9H12F2O2/c1-9(10,11)13-8-5-3-4-7(6-8)12-2/h4,6H,3,5H2,1-2H3
InChIKeyNJHRRVAYDWHDDR-UHFFFAOYSA-N
XLogP2.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethoxycyclohexadiene
CID 14358150
2-(Difluoromethoxy)cyclohexa-1,3-diene
CID 18363256
2-(1,1,2,2-Tetrafluoroethoxy)cyclohexa-1,3-diene
CID 18427019
6-(1,1,2,2,3,3,3-heptafluoropropyl)-2H-pyran
CID 20427195
2-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
3,5-Difluoro-2-methoxycyclohexa-1,3-diene
CID 68217336
5-Ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 70273700
(5E)-6-ethylidene-5-[(Z)-1-methoxybut-2-enylidene]-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 71122739
1,4,5,6-Tetrafluoro-2,5-dimethoxycyclohexa-1,3-diene
CID 88355425
1-Ethoxy-4,5-difluoro-6-methylidenecyclohexa-1,3-diene
CID 89020439
(5E)-5-[(Z)-1-methoxybut-2-enylidene]-6-methylidene-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 89785782
2-Ethoxy-1-fluorocyclohexa-1,3-diene
CID 89812511

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene (CID 123712115) is 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene is COC1=CCCC(OC(C)(F)F)=C1.
What is the InChIKey of 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene?
The InChIKey is NJHRRVAYDWHDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O2/c1-9(10,11)13-8-5-3-4-7(6-8)12-2/h4,6H,3,5H2,1-2H3.
What are the key properties of 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene?
1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene has a molecular weight of 190.19 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethoxy)-3-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 123712115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).