1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin

C12H19F7O2Sn — CID 87372419

IUPAC1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin
SMILESCCCCCCCCO[Sn](=O)C(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H17O.C4H2F7.O.Sn/c1-2-3-4-5-6-7-8-9;5-1-3(8,9)4(10,11)2(6)7;;/h2-8H2,1H3;1-2H;;/q-1;;;+1
InChIKeyQYFSEXVBOBLRBB-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.70
Rot. Bonds12

About 1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin

1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin (PubChem CID 87372419) has the molecular formula C12H19F7O2Sn and a molecular weight of 446.98 g/mol. Its IUPAC name is 1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin.

Molecular Properties

Compound Name1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin
PubChem CID87372419
Molecular FormulaC12H19F7O2Sn
Molecular Weight446.98 g/mol
Exact Mass448.03
IUPAC Name1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin
SMILESCCCCCCCCO[Sn](=O)C(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H17O.C4H2F7.O.Sn/c1-2-3-4-5-6-7-8-9;5-1-3(8,9)4(10,11)2(6)7;;/h2-8H2,1H3;1-2H;;/q-1;;;+1
InChIKeyQYFSEXVBOBLRBB-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decoxy-(1,2,2,3,3,4,4-heptafluorobutyl)-oxotin
CID 87371739
nonoxy-oxo-(2,3,4-trifluorobutyl)tin
CID 87370940
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
hexyl 2,3,3-trifluoro-2-hydroxypropanoate
CID 54537102
nonoxy-oxo-(4,4,4-trifluorobutyl)tin
CID 87370939
methyl-octoxy-oxotin
CID 87374860
4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate
CID 21049974
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
1-(1,2,2,2-tetrafluoroethoxy)hexane
CID 152744649
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin?
The IUPAC name of 1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin (CID 87372419) is 1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin.
What is the SMILES notation for 1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin?
The canonical SMILES for 1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin is CCCCCCCCO[Sn](=O)C(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin?
The InChIKey is QYFSEXVBOBLRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O.C4H2F7.O.Sn/c1-2-3-4-5-6-7-8-9;5-1-3(8,9)4(10,11)2(6)7;;/h2-8H2,1H3;1-2H;;/q-1;;;+1.
What are the key properties of 1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin?
1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin has a molecular weight of 446.98 g/mol, XLogP of 4.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4-heptafluorobutyl-octoxy-oxotin is sourced from PubChem (CID 87372419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).