5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene

C13H16F6O — CID 90206057

IUPAC5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(COCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O/c1-11(12(14,15)16,13(17,18)19)7-20-6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-7H2,1H3
InChIKeyMQHDURJYHSZMQN-UHFFFAOYSA-N
MW302.26 g/mol
LogP4.35
Rot. Bonds4

About 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene

5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 90206057) has the molecular formula C13H16F6O and a molecular weight of 302.26 g/mol. Its IUPAC name is 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene
PubChem CID90206057
Molecular FormulaC13H16F6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(COCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O/c1-11(12(14,15)16,13(17,18)19)7-20-6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-7H2,1H3
InChIKeyMQHDURJYHSZMQN-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene with MolForge

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Related Compounds

(1R,7S)-3,3,5,5-tetrafluoro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
CID 134993872
5-(Methoxymethyl)norbornene
CID 18400387
5-(Octaoxymethyl)-2-norbornene
CID 86185185
3,3,5,5-Tetrafluoro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
CID 15537080
5-[3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 20743866
5-(3,3,3-Trifluoro-2-methoxypropyl)bicyclo[2.2.1]hept-2-ene
CID 22278113
5-(2,2,2-Trifluoro-1-methoxyethyl)bicyclo[2.2.1]hept-2-ene
CID 22278117
5-(1,1,1,3,3,3-Hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene
CID 22278118
5-(3,3,3-Trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 22278123
5-(1,1,1-Trifluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene
CID 22278129
5-[3,3,3-Trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 22278141
5-[2-Fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]bicyclo[2.2.1]hept-2-ene
CID 23405515

Frequently Asked Questions

What is the IUPAC name of 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene (CID 90206057) is 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene is CC(COCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is MQHDURJYHSZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O/c1-11(12(14,15)16,13(17,18)19)7-20-6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene?
5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 302.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 90206057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).