(1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene

C9H8F4O — CID 134992810

IUPAC(1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene
SMILESFC(F)(F)C1(F)OC2C1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C9H8F4O/c10-8(9(11,12)13)6-4-1-2-5(3-4)7(6)14-8/h1-2,4-7H,3H2/t4-,5+,6?,7?,8?/m0/s1
InChIKeyIIAVYMUSEXTFMI-VFILTWHOSA-N
MW208.15 g/mol
LogP2.44
Rot. Bonds

About (1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene

(1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene (PubChem CID 134992810) has the molecular formula C9H8F4O and a molecular weight of 208.15 g/mol. Its IUPAC name is (1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene.

Molecular Properties

Compound Name(1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene
PubChem CID134992810
Molecular FormulaC9H8F4O
Molecular Weight208.15 g/mol
Exact Mass208.05
IUPAC Name(1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene
SMILESFC(F)(F)C1(F)OC2C1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C9H8F4O/c10-8(9(11,12)13)6-4-1-2-5(3-4)7(6)14-8/h1-2,4-7H,3H2/t4-,5+,6?,7?,8?/m0/s1
InChIKeyIIAVYMUSEXTFMI-VFILTWHOSA-N
XLogP2.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene?
The IUPAC name of (1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene (CID 134992810) is (1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene.
What is the SMILES notation for (1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene?
The canonical SMILES for (1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene is FC(F)(F)C1(F)OC2C1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene?
The InChIKey is IIAVYMUSEXTFMI-VFILTWHOSA-N. The full InChI is InChI=1S/C9H8F4O/c10-8(9(11,12)13)6-4-1-2-5(3-4)7(6)14-8/h1-2,4-7H,3H2/t4-,5+,6?,7?,8?/m0/s1.
What are the key properties of (1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene?
(1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene has a molecular weight of 208.15 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4-fluoro-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]non-7-ene is sourced from PubChem (CID 134992810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).