3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione

C16H18F4O4Sn — CID 16707069

IUPAC3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione
SMILESCCCC[Sn]1(CCCC)OC(=O)c2c(F)c(F)c(F)c(F)c2C(=O)O1
InChIInChI=1S/C8H2F4O4.2C4H9.Sn/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;2*1-3-4-2;/h(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2
InChIKeyRUZUYVXFJQOHAV-UHFFFAOYSA-L
MW469.02 g/mol
LogP4.61
Rot. Bonds6

About 3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione

3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione (PubChem CID 16707069) has the molecular formula C16H18F4O4Sn and a molecular weight of 469.02 g/mol. Its IUPAC name is 3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione.

Molecular Properties

Compound Name3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione
PubChem CID16707069
Molecular FormulaC16H18F4O4Sn
Molecular Weight469.02 g/mol
Exact Mass470.02
IUPAC Name3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione
SMILESCCCC[Sn]1(CCCC)OC(=O)c2c(F)c(F)c(F)c(F)c2C(=O)O1
InChIInChI=1S/C8H2F4O4.2C4H9.Sn/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;2*1-3-4-2;/h(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2
InChIKeyRUZUYVXFJQOHAV-UHFFFAOYSA-L
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.02
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5,6-Tetrafluorophthalic acid
CID 69544
Dimethyl tetrafluorophthalate
CID 616675
2-Ethyl-3,4,5,6-tetrafluorobenzoic acid
CID 2253105
2,3,4,5-Tetrafluoro-6-methylbenzoic acid
CID 12943997
2-Butyl-3,4,5,6-tetrafluorobenzoic acid
CID 18330855
2,3,4,5-Tetrafluoro-6-propan-2-ylbenzoic acid
CID 18330858
2,3,4,5-Tetrafluoro-6-propylbenzoic acid
CID 18330861
Bis(trimethylsilyl) 3,4,5,6-tetrafluorophthalate
CID 139600067
4,5-Difluorophthalate
CID 6947827
3,4,5,6-Tetrafluorophthalate
CID 6921563
3,3-Dibutyl-2,4,3-benzodioxastannepin-1,5-dione
CID 16683974
2,3,4,5-Tetrafluoro-6-pentylbenzoic acid
CID 18330863

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione?
The IUPAC name of 3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione (CID 16707069) is 3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione.
What is the SMILES notation for 3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione?
The canonical SMILES for 3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione is CCCC[Sn]1(CCCC)OC(=O)c2c(F)c(F)c(F)c(F)c2C(=O)O1.
What is the InChIKey of 3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione?
The InChIKey is RUZUYVXFJQOHAV-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H2F4O4.2C4H9.Sn/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;2*1-3-4-2;/h(H,13,14)(H,15,16);2*1,3-4H2,2H3;/q;;;+2/p-2.
What are the key properties of 3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione?
3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione has a molecular weight of 469.02 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione is sourced from PubChem (CID 16707069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).