tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane

C20H36F9OP — CID 140712352

IUPACtetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane
SMILESCCCCP(CCCC)(CCCC)(CCCC)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H36F9OP/c1-5-9-13-31(14-10-6-2,15-11-7-3,16-12-8-4)30-17(18(21,22)23,19(24,25)26)20(27,28)29/h5-16H2,1-4H3
InChIKeyIAYVHRBBBWOPOZ-UHFFFAOYSA-N
MW494.46 g/mol
LogP9.10
Rot. Bonds14

About tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane

tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane (PubChem CID 140712352) has the molecular formula C20H36F9OP and a molecular weight of 494.46 g/mol. Its IUPAC name is tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane.

Molecular Properties

Compound Nametetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane
PubChem CID140712352
Molecular FormulaC20H36F9OP
Molecular Weight494.46 g/mol
Exact Mass494.24
IUPAC Nametetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane
SMILESCCCCP(CCCC)(CCCC)(CCCC)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H36F9OP/c1-5-9-13-31(14-10-6-2,15-11-7-3,16-12-8-4)30-17(18(21,22)23,19(24,25)26)20(27,28)29/h5-16H2,1-4H3
InChIKeyIAYVHRBBBWOPOZ-UHFFFAOYSA-N
XLogP9.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87573486
(tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate
CID 139621359
[tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate
CID 170549709
tetrabutyl-(tetrabutyl-λ5-phosphanyl)-λ5-phosphane
CID 173272787
tetrabutyl(fluoro)-lambda5-phosphane;dihydrofluoride
CID 14950742
[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87223937
sodium butyl-(tetrabutyl-λ5-phosphanyl)oxyphosphinate
CID 139896839
(tetradodecyl-λ5-phosphanyl) acetate
CID 87189889
dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate
CID 141220926
lithium [butyl(tripropyl)-λ5-phosphanyl] hydrogen phosphate
CID 139896822
1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;hexane;octane
CID 54245833
tributyl-fluoro-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]-lambda5-phosphane
CID 12589476

Frequently Asked Questions

What is the IUPAC name of tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane?
The IUPAC name of tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane (CID 140712352) is tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane.
What is the SMILES notation for tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane?
The canonical SMILES for tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane is CCCCP(CCCC)(CCCC)(CCCC)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane?
The InChIKey is IAYVHRBBBWOPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F9OP/c1-5-9-13-31(14-10-6-2,15-11-7-3,16-12-8-4)30-17(18(21,22)23,19(24,25)26)20(27,28)29/h5-16H2,1-4H3.
What are the key properties of tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane?
tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane has a molecular weight of 494.46 g/mol, XLogP of 9.10, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutyl-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-λ5-phosphane is sourced from PubChem (CID 140712352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).