(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

C12H8F10O — CID 124934393

IUPAC(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
SMILESFC(F)(F)C(F)(F)C(F)(F)O[C@]1(F)[C@H]2[C@@H]([C@H]3C=C[C@H]2C3)C1(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/t4-,5-,6+,7+,9+/m0/s1
InChIKeyNGEYGRCDNBGSKG-AJDRIWCOSA-N
MW358.18 g/mol
LogP4.55
Rot. Bonds3

About (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

(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 (PubChem CID 124934393) has the molecular formula C12H8F10O and a molecular weight of 358.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124934393
Molecular FormulaC12H8F10O
Molecular Weight358.18 g/mol
Exact Mass358.04
IUPAC Name(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
SMILESFC(F)(F)C(F)(F)C(F)(F)O[C@]1(F)[C@H]2[C@@H]([C@H]3C=C[C@H]2C3)C1(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/t4-,5-,6+,7+,9+/m0/s1
InChIKeyNGEYGRCDNBGSKG-AJDRIWCOSA-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'}

Analyze (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 with MolForge

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Related Compounds

3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene
CID 123655038
2,2,3-trifluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)bicyclo[2.2.1]heptane
CID 59651421
3,3,4-trifluoro-4-methyltricyclo[4.2.1.02,5]non-7-ene
CID 58957734
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
3,4,4,5,5,6-hexafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)cyclohexene
CID 151074158
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
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
5,5-difluoro-4-(oxolan-2-yloxy)-4-(trifluoromethyl)-3-oxatricyclo[5.2.1.02,6]dec-8-ene
CID 59310354
(1R,2S,5S,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626622
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is FC(F)(F)C(F)(F)C(F)(F)O[C@]1(F)[C@H]2[C@@H]([C@H]3C=C[C@H]2C3)C1(F)F.
What is the InChIKey of (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?
The InChIKey is NGEYGRCDNBGSKG-AJDRIWCOSA-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/t4-,5-,6+,7+,9+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 124934393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).