5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene

C13H19F3O2 — CID 20813309

IUPAC5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene
SMILESCOCOC(C)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-12(13(14,15)16,18-8-17-2)7-11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-8H2,1-2H3
InChIKeyKQTQSAANMSESLW-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.53
Rot. Bonds5

About 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene

5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 20813309) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene
PubChem CID20813309
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene
SMILESCOCOC(C)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-12(13(14,15)16,18-8-17-2)7-11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-8H2,1-2H3
InChIKeyKQTQSAANMSESLW-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 20743866
2-[2-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
CID 20756271
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol
CID 21018021
5-[[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene
CID 21053449
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 21301221
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 21362176
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 22278100
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 22278101
5-(1,1,1,3,3,3-Hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene
CID 22278118
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate
CID 22278120
5-(3,3,3-Trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 22278123
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 22278124

Frequently Asked Questions

What is the IUPAC name of 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene (CID 20813309) is 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene is COCOC(C)(CC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is KQTQSAANMSESLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-12(13(14,15)16,18-8-17-2)7-11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene?
5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 264.29 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 20813309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).