N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid

C14H21F13NO3P — CID 88584535

IUPACN,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
SMILESCCN(CC)CC.O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F13O3P.C6H15N/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-4-7(5-2)6-3/h1-2H2,(H2,22,23,24);4-6H2,1-3H3
InChIKeyFXDLNDFSCHYHJA-UHFFFAOYSA-N
MW529.27 g/mol
LogP5.64
Rot. Bonds10

About N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid

N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid (PubChem CID 88584535) has the molecular formula C14H21F13NO3P and a molecular weight of 529.27 g/mol. Its IUPAC name is N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
PubChem CID88584535
Molecular FormulaC14H21F13NO3P
Molecular Weight529.27 g/mol
Exact Mass529.11
IUPAC NameN,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
SMILESCCN(CC)CC.O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F13O3P.C6H15N/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-4-7(5-2)6-3/h1-2H2,(H2,22,23,24);4-6H2,1-3H3
InChIKeyFXDLNDFSCHYHJA-UHFFFAOYSA-N
XLogP5.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.27
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 172780459
azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 157334633
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid
CID 155293680
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
CID 22630520
N,N-diethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-amine
CID 15016522
12,12,13,13,14,14,15,15,15-nonafluoropentadecylphosphonic acid
CID 22630498
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid
CID 163324485
1,1,1,2,2,3,3,4,4,4-decafluorobutane;N,N-diethylethanamine
CID 174739856
sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate
CID 138394806
bis(N-ethylethanamine);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dihydrogen phosphate
CID 118123548
N,N-diethylethanamine;fluorophosphonic acid
CID 173141880
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methyl hydrogen phosphate
CID 177125233

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
The IUPAC name of N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid (CID 88584535) is N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid.
What is the SMILES notation for N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
The canonical SMILES for N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid is CCN(CC)CC.O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
The InChIKey is FXDLNDFSCHYHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F13O3P.C6H15N/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-4-7(5-2)6-3/h1-2H2,(H2,22,23,24);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid has a molecular weight of 529.27 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid is sourced from PubChem (CID 88584535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).