2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene

C8H7F3O — CID 18990478

IUPAC2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene
SMILESFC(F)=C(F)OC1=CCCC=C1
InChIInChI=1S/C8H7F3O/c9-7(10)8(11)12-6-4-2-1-3-5-6/h2,4-5H,1,3H2
InChIKeyFBPGZMLEJBAVAD-UHFFFAOYSA-N
MW176.14 g/mol
LogP3.27
Rot. Bonds2

About 2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene

2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene (PubChem CID 18990478) has the molecular formula C8H7F3O and a molecular weight of 176.14 g/mol. Its IUPAC name is 2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene
PubChem CID18990478
Molecular FormulaC8H7F3O
Molecular Weight176.14 g/mol
Exact Mass176.04
IUPAC Name2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene
SMILESFC(F)=C(F)OC1=CCCC=C1
InChIInChI=1S/C8H7F3O/c9-7(10)8(11)12-6-4-2-1-3-5-6/h2,4-5H,1,3H2
InChIKeyFBPGZMLEJBAVAD-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
2-(Difluoromethoxy)cyclohexa-1,3-diene
CID 18363256
2-(1,1,2,2-Tetrafluoroethoxy)cyclohexa-1,3-diene
CID 18427019
2-(Trifluoromethoxy)cyclohexa-1,3-diene
CID 18614397
6-(1,1,2,2,3,3,3-heptafluoropropyl)-2H-pyran
CID 20427195
1-Methyl-4-(trifluoromethoxy)benzene-3,5-diide;undecakis(yttrium)
CID 20579981
2-[Chloro(difluoro)methoxy]cyclohexa-1,3-diene
CID 21614802
1-Fluoro-2-methoxycyclohexa-1,3-diene
CID 22754812
Lithium 1-methoxy-4-(trifluoromethyl)benzene-5-ide
CID 57533427
6-Fluoro-2-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-diene
CID 58898152
5-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67967853
(5S)-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68305761

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene (CID 18990478) is 2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene is FC(F)=C(F)OC1=CCCC=C1.
What is the InChIKey of 2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene?
The InChIKey is FBPGZMLEJBAVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O/c9-7(10)8(11)12-6-4-2-1-3-5-6/h2,4-5H,1,3H2.
What are the key properties of 2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene?
2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene has a molecular weight of 176.14 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2-trifluoroethenoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 18990478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).