tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid

C24H57F3N3O4P — CID 175403911

IUPACtris(N-butyl-N-fluorobutan-1-amine);phosphoric acid
SMILESCCCCN(F)CCCC.CCCCN(F)CCCC.CCCCN(F)CCCC.O=P(O)(O)O
InChIInChI=1S/3C8H18FN.H3O4P/c3*1-3-5-7-10(9)8-6-4-2;1-5(2,3)4/h3*3-8H2,1-2H3;(H3,1,2,3,4)
InChIKeyWWPIRCBRSCLVCF-UHFFFAOYSA-N
MW539.71 g/mol
LogP7.39
Rot. Bonds18

About tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid

tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid (PubChem CID 175403911) has the molecular formula C24H57F3N3O4P and a molecular weight of 539.71 g/mol. Its IUPAC name is tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid.

Molecular Properties

Compound Nametris(N-butyl-N-fluorobutan-1-amine);phosphoric acid
PubChem CID175403911
Molecular FormulaC24H57F3N3O4P
Molecular Weight539.71 g/mol
Exact Mass539.40
IUPAC Nametris(N-butyl-N-fluorobutan-1-amine);phosphoric acid
SMILESCCCCN(F)CCCC.CCCCN(F)CCCC.CCCCN(F)CCCC.O=P(O)(O)O
InChIInChI=1S/3C8H18FN.H3O4P/c3*1-3-5-7-10(9)8-6-4-2;1-5(2,3)4/h3*3-8H2,1-2H3;(H3,1,2,3,4)
InChIKeyWWPIRCBRSCLVCF-UHFFFAOYSA-N
XLogP7.39
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonakis(N,N-dibutylbutan-1-amine);phosphoric acid
CID 173155970
bis(dibutylamino)phosphinic acid
CID 149434212
N,N-dibutylbutan-1-amine;difluorophosphinic acid
CID 130422664
dodecane;phosphoric acid
CID 88801558
(dibutylamino) dihydrogen phosphate
CID 22117086
(2,2-dibutylhydrazinyl)phosphonic acid
CID 174760569
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
fluorophosphonic acid;hexane;hydrobromide
CID 175894647
N,N-dimethylheptadecan-1-amine;phosphoric acid;hydrobromide
CID 174790998
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736
butylphosphane;phosphoric acid
CID 174472926

Frequently Asked Questions

What is the IUPAC name of tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid?
The IUPAC name of tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid (CID 175403911) is tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid.
What is the SMILES notation for tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid?
The canonical SMILES for tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid is CCCCN(F)CCCC.CCCCN(F)CCCC.CCCCN(F)CCCC.O=P(O)(O)O.
What is the InChIKey of tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid?
The InChIKey is WWPIRCBRSCLVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H18FN.H3O4P/c3*1-3-5-7-10(9)8-6-4-2;1-5(2,3)4/h3*3-8H2,1-2H3;(H3,1,2,3,4).
What are the key properties of tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid?
tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid has a molecular weight of 539.71 g/mol, XLogP of 7.39, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-butyl-N-fluorobutan-1-amine);phosphoric acid is sourced from PubChem (CID 175403911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).