bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine

C12H24F6NO4P — CID 171928293

IUPACbis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine
SMILESCCC(C)NC(C)CC.O=P(O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H19N.C4H5F6O4P/c1-5-7(3)9-8(4)6-2;5-3(6,7)1-13-15(11,12)14-2-4(8,9)10/h7-9H,5-6H2,1-4H3;1-2H2,(H,11,12)
InChIKeyZOFIFRUYWZREMC-UHFFFAOYSA-N
MW391.29 g/mol
LogP4.42
Rot. Bonds8

About bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine

bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine (PubChem CID 171928293) has the molecular formula C12H24F6NO4P and a molecular weight of 391.29 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine
PubChem CID171928293
Molecular FormulaC12H24F6NO4P
Molecular Weight391.29 g/mol
Exact Mass391.13
IUPAC Namebis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine
SMILESCCC(C)NC(C)CC.O=P(O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H19N.C4H5F6O4P/c1-5-7(3)9-8(4)6-2;5-3(6,7)1-13-15(11,12)14-2-4(8,9)10/h7-9H,5-6H2,1-4H3;1-2H2,(H,11,12)
InChIKeyZOFIFRUYWZREMC-UHFFFAOYSA-N
XLogP4.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-methylmethanamine
CID 118073252
bis(2,2,2-trifluoroethyl) hydrogen phosphate;methanamine
CID 171929952
propan-2-yl 2,2,2-trifluoroethyl hydrogen phosphate
CID 10059393
ethene;methyl 2,2,2-trifluoroethyl hydrogen phosphate
CID 161228168
alumane;fluoro 2,2,2-trifluoroethyl hydrogen phosphate
CID 175262525
2,2,2-trifluoroethyl trimethylsilyl hydrogen phosphate
CID 174547612
[2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate
CID 175473325
bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate
CID 161005939
2,2,2-trifluoroethoxy(trifluoromethyl)phosphinic acid
CID 118503856
N-butan-2-ylbutan-2-amine;sulfuric acid
CID 138397269
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate
CID 10926473
fluoro-N-[fluoro(2,2,2-trifluoroethoxy)phosphoryl]phosphonamidic acid
CID 130453511

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine?
The IUPAC name of bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine (CID 171928293) is bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine?
The canonical SMILES for bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine is CCC(C)NC(C)CC.O=P(O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine?
The InChIKey is ZOFIFRUYWZREMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C4H5F6O4P/c1-5-7(3)9-8(4)6-2;5-3(6,7)1-13-15(11,12)14-2-4(8,9)10/h7-9H,5-6H2,1-4H3;1-2H2,(H,11,12).
What are the key properties of bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine?
bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine has a molecular weight of 391.29 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine is sourced from PubChem (CID 171928293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).