1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene

C14H14Cl7FO — CID 87822379

IUPAC1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCCC(F)OC.ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H5Cl7.C4H9FO/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-3-4(5)6-2/h1-5H;4H,3H2,1-2H3
InChIKeyMITFHOYKUOEXJZ-UHFFFAOYSA-N
MW465.43 g/mol
LogP6.58
Rot. Bonds2

About 1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene

1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 87822379) has the molecular formula C14H14Cl7FO and a molecular weight of 465.43 g/mol. Its IUPAC name is 1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID87822379
Molecular FormulaC14H14Cl7FO
Molecular Weight465.43 g/mol
Exact Mass461.88
IUPAC Name1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCCC(F)OC.ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H5Cl7.C4H9FO/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-3-4(5)6-2/h1-5H;4H,3H2,1-2H3
InChIKeyMITFHOYKUOEXJZ-UHFFFAOYSA-N
XLogP6.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of 1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene (CID 87822379) is 1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for 1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for 1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene is CCC(F)OC.ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.
What is the InChIKey of 1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is MITFHOYKUOEXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl7.C4H9FO/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-3-4(5)6-2/h1-5H;4H,3H2,1-2H3.
What are the key properties of 1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 465.43 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 87822379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).