1-but-3-enyl-3-(trifluoromethoxy)cyclohexane

C11H17F3O — CID 91116227

IUPAC1-but-3-enyl-3-(trifluoromethoxy)cyclohexane
SMILESC=CCCC1CCCC(OC(F)(F)F)C1
InChIInChI=1S/C11H17F3O/c1-2-3-5-9-6-4-7-10(8-9)15-11(12,13)14/h2,9-10H,1,3-8H2
InChIKeyGDGJALXCUFSQFL-UHFFFAOYSA-N
MW222.25 g/mol
LogP4.05
Rot. Bonds4

About 1-but-3-enyl-3-(trifluoromethoxy)cyclohexane

1-but-3-enyl-3-(trifluoromethoxy)cyclohexane (PubChem CID 91116227) has the molecular formula C11H17F3O and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-but-3-enyl-3-(trifluoromethoxy)cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-3-(trifluoromethoxy)cyclohexane
PubChem CID91116227
Molecular FormulaC11H17F3O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name1-but-3-enyl-3-(trifluoromethoxy)cyclohexane
SMILESC=CCCC1CCCC(OC(F)(F)F)C1
InChIInChI=1S/C11H17F3O/c1-2-3-5-9-6-4-7-10(8-9)15-11(12,13)14/h2,9-10H,1,3-8H2
InChIKeyGDGJALXCUFSQFL-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(trifluoromethoxy)cyclohexyl]methanamine
CID 137347142
but-3-enylcyclododecane
CID 54074675
trifluoromethoxycyclobutane
CID 118087158
but-3-enylcyclohexane;carbonic acid
CID 70349609
but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid
CID 142318314
1-(2-cyclohexylethyl)-4-(trifluoromethoxy)cyclohexane
CID 90243596
cis-(1R,3S)-1-methyl-3-(trifluoromethoxy)cyclohexane
CID 162553401
(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane
CID 89263483
4-but-3-enylcyclohexan-1-amine
CID 142229592
1-but-3-enyl-3-chlorocyclopentane
CID 64515663
(3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate
CID 89390377
but-3-enoxycyclobutane
CID 130057115

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-3-(trifluoromethoxy)cyclohexane?
The IUPAC name of 1-but-3-enyl-3-(trifluoromethoxy)cyclohexane (CID 91116227) is 1-but-3-enyl-3-(trifluoromethoxy)cyclohexane.
What is the SMILES notation for 1-but-3-enyl-3-(trifluoromethoxy)cyclohexane?
The canonical SMILES for 1-but-3-enyl-3-(trifluoromethoxy)cyclohexane is C=CCCC1CCCC(OC(F)(F)F)C1.
What is the InChIKey of 1-but-3-enyl-3-(trifluoromethoxy)cyclohexane?
The InChIKey is GDGJALXCUFSQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O/c1-2-3-5-9-6-4-7-10(8-9)15-11(12,13)14/h2,9-10H,1,3-8H2.
What are the key properties of 1-but-3-enyl-3-(trifluoromethoxy)cyclohexane?
1-but-3-enyl-3-(trifluoromethoxy)cyclohexane has a molecular weight of 222.25 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-(trifluoromethoxy)cyclohexane is sourced from PubChem (CID 91116227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).