3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene

C12H15F3O — CID 86077598

IUPAC3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene
SMILESCC#CCOC(C1C=CCCC1)C(F)(F)F
InChIInChI=1S/C12H15F3O/c1-2-3-9-16-11(12(13,14)15)10-7-5-4-6-8-10/h5,7,10-11H,4,6,8-9H2,1H3
InChIKeyXPWQTICCGGVQBJ-UHFFFAOYSA-N
MW232.24 g/mol
LogP3.31
Rot. Bonds3

About 3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene

3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene (PubChem CID 86077598) has the molecular formula C12H15F3O and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene.

Molecular Properties

Compound Name3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene
PubChem CID86077598
Molecular FormulaC12H15F3O
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene
SMILESCC#CCOC(C1C=CCCC1)C(F)(F)F
InChIInChI=1S/C12H15F3O/c1-2-3-9-16-11(12(13,14)15)10-7-5-4-6-8-10/h5,7,10-11H,4,6,8-9H2,1H3
InChIKeyXPWQTICCGGVQBJ-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,2-Trifluoro-1-prop-2-enoxyethyl)cyclohexene
CID 86077588
3,3-difluoro-6-methyl-3a,4,7,7a-tetrahydro-2H-1-benzofuran
CID 59986080
3,3-Difluoro-6-(methoxymethyl)cyclohexene
CID 123792514
1-Methyl-4-[5-(trifluoromethyl)cyclohexen-1-yl]oxycyclohexene
CID 141893501
2-methyl-5-[(4Z)-3-methylidene-4-(5,5,5-trifluoro-2-methylidenepent-3-ynylidene)cyclohexa-1,5-dien-1-yl]oxane
CID 145389451
1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)cyclohexane
CID 163936003
(4S,6R)-4-(difluoromethoxy)-6-(methoxymethyl)-1-methylcyclohexene
CID 169849146
(4R,6S)-4-(difluoromethoxy)-6-(methoxymethyl)-1-methylcyclohexene
CID 169849381
(E)-1,1,1-trifluoro-9-methoxy-8-methyldec-3-ene
CID 169850706
3-Methyl-4-(trifluoromethoxy)cyclohexene
CID 152859644
(4S)-4-(1,1-difluoro-2-methoxyethyl)cyclohexene
CID 162562793
4-Methoxy-5-methyl-1-(trifluoromethyl)cyclohexene
CID 162576438

Frequently Asked Questions

What is the IUPAC name of 3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene?
The IUPAC name of 3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene (CID 86077598) is 3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene.
What is the SMILES notation for 3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene?
The canonical SMILES for 3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene is CC#CCOC(C1C=CCCC1)C(F)(F)F.
What is the InChIKey of 3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene?
The InChIKey is XPWQTICCGGVQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O/c1-2-3-9-16-11(12(13,14)15)10-7-5-4-6-8-10/h5,7,10-11H,4,6,8-9H2,1H3.
What are the key properties of 3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene?
3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene has a molecular weight of 232.24 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-but-2-ynoxy-2,2,2-trifluoroethyl)cyclohexene is sourced from PubChem (CID 86077598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).