3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene

C12H8F10O — CID 21134703

IUPAC3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene
SMILESFC(F)(F)C(F)(F)C(F)(F)OC1(F)C2C3C=CC(C3)C2C1(F)F
InChIInChI=1S/C12H8F10O/c13-8(14)6-4-1-2-5(3-4)7(6)9(8,15)23-12(21,22)10(16,17)11(18,19)20/h1-2,4-7H,3H2
InChIKeyNGEYGRCDNBGSKG-UHFFFAOYSA-N
MW358.18 g/mol
LogP4.55
Rot. Bonds3

About 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene

3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene (PubChem CID 21134703) has the molecular formula C12H8F10O and a molecular weight of 358.18 g/mol. Its IUPAC name is 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene.

Molecular Properties

Compound Name3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene
PubChem CID21134703
Molecular FormulaC12H8F10O
Molecular Weight358.18 g/mol
Exact Mass358.04
IUPAC Name3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene
SMILESFC(F)(F)C(F)(F)C(F)(F)OC1(F)C2C3C=CC(C3)C2C1(F)F
InChIInChI=1S/C12H8F10O/c13-8(14)6-4-1-2-5(3-4)7(6)9(8,15)23-12(21,22)10(16,17)11(18,19)20/h1-2,4-7H,3H2
InChIKeyNGEYGRCDNBGSKG-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene?
The IUPAC name of 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene (CID 21134703) is 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene.
What is the SMILES notation for 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene?
The canonical SMILES for 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene is FC(F)(F)C(F)(F)C(F)(F)OC1(F)C2C3C=CC(C3)C2C1(F)F.
What is the InChIKey of 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene?
The InChIKey is NGEYGRCDNBGSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F10O/c13-8(14)6-4-1-2-5(3-4)7(6)9(8,15)23-12(21,22)10(16,17)11(18,19)20/h1-2,4-7H,3H2.
What are the key properties of 3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene?
3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene has a molecular weight of 358.18 g/mol, XLogP of 4.55, 3 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-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene is sourced from PubChem (CID 21134703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).