3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene

C9H3F13O — CID 11187961

IUPAC3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene
SMILESCOC1=C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C9H3F13O/c1-23-3-2(6(14,15)16)4(10,11)7(17,9(20,21)22)8(18,19)5(3,12)13/h1H3
InChIKeyDDZRXSMXLCXAOW-UHFFFAOYSA-N
MW374.10 g/mol
LogP4.64
Rot. Bonds1

About 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene

3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene (PubChem CID 11187961) has the molecular formula C9H3F13O and a molecular weight of 374.10 g/mol. Its IUPAC name is 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene
PubChem CID11187961
Molecular FormulaC9H3F13O
Molecular Weight374.10 g/mol
Exact Mass374.00
IUPAC Name3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene
SMILESCOC1=C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C9H3F13O/c1-23-3-2(6(14,15)16)4(10,11)7(17,9(20,21)22)8(18,19)5(3,12)13/h1H3
InChIKeyDDZRXSMXLCXAOW-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.10
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene 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

(Z)-1-Cyclohexyl-1-methoxy-2,3,3,3-tetrafluoro-1-propene
CID 10977170
1-Methoxyperfluoro-2-ethylcyclohexene
CID 13586991
3,3,4,4,5,5,6,6-Octafluoro-1-methoxy-2-(trifluoromethyl)cyclohexene
CID 15579289
3,3,4,5,5,6,6-Heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate
CID 100947572

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene?
The IUPAC name of 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene (CID 11187961) is 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene.
What is the SMILES notation for 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene?
The canonical SMILES for 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene is COC1=C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F.
What is the InChIKey of 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene?
The InChIKey is DDZRXSMXLCXAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F13O/c1-23-3-2(6(14,15)16)4(10,11)7(17,9(20,21)22)8(18,19)5(3,12)13/h1H3.
What are the key properties of 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene?
3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene has a molecular weight of 374.10 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5,5,6,6-heptafluoro-1-methoxy-2,4-bis(trifluoromethyl)cyclohexene is sourced from PubChem (CID 11187961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).