4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane

C9H13F3O — CID 144656577

IUPAC4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane
SMILESC=C(C1CC(C)CCO1)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-6-3-4-13-8(5-6)7(2)9(10,11)12/h6,8H,2-5H2,1H3
InChIKeyDIZVSYWXBINMEY-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.92
Rot. Bonds1

About 4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane

4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane (PubChem CID 144656577) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane.

Molecular Properties

Compound Name4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane
PubChem CID144656577
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane
SMILESC=C(C1CC(C)CCO1)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-6-3-4-13-8(5-6)7(2)9(10,11)12/h6,8H,2-5H2,1H3
InChIKeyDIZVSYWXBINMEY-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.92
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

(4S)-6-(1,1-difluoroethoxy)-4-ethyl-2-methylocta-1,7-diene
CID 118964537
2,3-Bis(1-fluoroethenyl)-4-methyloxane
CID 121328499
2-Methyl-5-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-enyl)oxane
CID 144809541
2,3,6-Trimethyl-1-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-2-yl)oxyheptane
CID 144809568
(2R)-5,5-difluoro-2-prop-1-en-2-yloxane
CID 146433106
5,6-Ditert-butyl-2,2-difluoro-3-methylideneoxane
CID 161910162
5-Methylidene-2-propan-2-yloxane
CID 58103633
(2S,4S)-2,4-dimethyl-3-methylideneoxane
CID 89358388
(2R,4R)-2,4-dimethyl-3-methylideneoxane
CID 89799913
(2S,4R)-2-ethyl-4-methyl-5-methylideneoxane
CID 118136891
(2S,4R)-2,4-dimethyl-3-methylideneoxane
CID 118136918
(2R,4R,6S)-6-ethyl-2,4-dimethyl-3-methylideneoxane
CID 118136920

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane?
The IUPAC name of 4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane (CID 144656577) is 4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane.
What is the SMILES notation for 4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane?
The canonical SMILES for 4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane is C=C(C1CC(C)CCO1)C(F)(F)F.
What is the InChIKey of 4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane?
The InChIKey is DIZVSYWXBINMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-6-3-4-13-8(5-6)7(2)9(10,11)12/h6,8H,2-5H2,1H3.
What are the key properties of 4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane?
4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane has a molecular weight of 194.20 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)oxane is sourced from PubChem (CID 144656577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).