tetrabutylphosphanium;2,2,2-trifluoroacetate

C18H36F3O2P — CID 87558348

IUPACtetrabutylphosphanium;2,2,2-trifluoroacetate
SMILESCCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H36P.C2HF3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7/h5-16H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyTXMIUMUSEKVUBH-UHFFFAOYSA-M
MW372.45 g/mol
LogP5.50
Rot. Bonds12

About tetrabutylphosphanium;2,2,2-trifluoroacetate

tetrabutylphosphanium;2,2,2-trifluoroacetate (PubChem CID 87558348) has the molecular formula C18H36F3O2P and a molecular weight of 372.45 g/mol. Its IUPAC name is tetrabutylphosphanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametetrabutylphosphanium;2,2,2-trifluoroacetate
PubChem CID87558348
Molecular FormulaC18H36F3O2P
Molecular Weight372.45 g/mol
Exact Mass372.24
IUPAC Nametetrabutylphosphanium;2,2,2-trifluoroacetate
SMILESCCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H36P.C2HF3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7/h5-16H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyTXMIUMUSEKVUBH-UHFFFAOYSA-M
XLogP5.50
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hydrogen carbonate;bis(tetrabutylphosphanium)
CID 139200490
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CID 87573485
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
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CID 175345663
bis(trifluoromethylsulfonyl)azanide;tetrabutylphosphanium
CID 158388046
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CID 87768954
tetrabutylphosphanium;tin(4+)
CID 160650774
tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate
CID 162622238
tributyl(3-oxobutyl)phosphanium
CID 102322083
potassium 2,2,3-trimethylheptanoate
CID 175224943
bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)
CID 100945968

Frequently Asked Questions

What is the IUPAC name of tetrabutylphosphanium;2,2,2-trifluoroacetate?
The IUPAC name of tetrabutylphosphanium;2,2,2-trifluoroacetate (CID 87558348) is tetrabutylphosphanium;2,2,2-trifluoroacetate.
What is the SMILES notation for tetrabutylphosphanium;2,2,2-trifluoroacetate?
The canonical SMILES for tetrabutylphosphanium;2,2,2-trifluoroacetate is CCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])C(F)(F)F.
What is the InChIKey of tetrabutylphosphanium;2,2,2-trifluoroacetate?
The InChIKey is TXMIUMUSEKVUBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36P.C2HF3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7/h5-16H2,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of tetrabutylphosphanium;2,2,2-trifluoroacetate?
tetrabutylphosphanium;2,2,2-trifluoroacetate has a molecular weight of 372.45 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylphosphanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87558348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).