3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene

C11H10F6O — CID 123655038

IUPAC3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene
SMILESFC(F)(F)COC1(F)C2C3C=CC(C3)C2C1(F)F
InChIInChI=1S/C11H10F6O/c12-9(13,14)4-18-11(17)8-6-2-1-5(3-6)7(8)10(11,15)16/h1-2,5-8H,3-4H2
InChIKeyXJPOUNHWVVBKMA-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.32
Rot. Bonds2

About 3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene

3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene (PubChem CID 123655038) has the molecular formula C11H10F6O and a molecular weight of 272.19 g/mol. Its IUPAC name is 3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene.

Molecular Properties

Compound Name3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene
PubChem CID123655038
Molecular FormulaC11H10F6O
Molecular Weight272.19 g/mol
Exact Mass272.06
IUPAC Name3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene
SMILESFC(F)(F)COC1(F)C2C3C=CC(C3)C2C1(F)F
InChIInChI=1S/C11H10F6O/c12-9(13,14)4-18-11(17)8-6-2-1-5(3-6)7(8)10(11,15)16/h1-2,5-8H,3-4H2
InChIKeyXJPOUNHWVVBKMA-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.32
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

(1R,2R,4S,5R,6R)-3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene
CID 124934393
3,3,4-trifluoro-4-methyltricyclo[4.2.1.02,5]non-7-ene
CID 58957734
ethane;3-methyl-3-(2,2,2-trifluoroethoxy)azetidine
CID 178127794
4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid
CID 71053098
4,4,12,12-tetrakis(trifluoromethyl)-3,11-diazahexacyclo[12.2.1.16,9.02,13.03,11.05,10]octadeca-7,15-diene
CID 13311177
2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 159615025
4-fluoro-3,4-dimethyltricyclo[4.2.1.02,5]non-7-en-3-ol
CID 91328943
(1R,4S)-5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 15837042
1,3,3,4,4-pentafluoro-5,5-bis(2,2,2-trifluoroethoxy)cyclopentene
CID 155670568
3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-methyltricyclo[4.2.1.02,5]non-7-ene;3-methyltricyclo[4.2.1.02,5]non-7-ene;1,1,2,2-tetrafluoro-2-[(3,4,4-trifluoro-3-tricyclo[4.2.1.02,5]non-7-enyl)oxy]ethanesulfonyl fluoride
CID 91206214
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
(1R,2S,5R,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626620

Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene?
The IUPAC name of 3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene (CID 123655038) is 3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene.
What is the SMILES notation for 3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene?
The canonical SMILES for 3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene is FC(F)(F)COC1(F)C2C3C=CC(C3)C2C1(F)F.
What is the InChIKey of 3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene?
The InChIKey is XJPOUNHWVVBKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O/c12-9(13,14)4-18-11(17)8-6-2-1-5(3-6)7(8)10(11,15)16/h1-2,5-8H,3-4H2.
What are the key properties of 3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene?
3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene has a molecular weight of 272.19 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene is sourced from PubChem (CID 123655038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).