azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid

C8H12F13N2O4P — CID 175539691

IUPACazane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid
SMILESCCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N.O=P(O)(O)O
InChIInChI=1S/C8H6F13N.H3N.H3O4P/c1-2-22-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19;;1-5(2,3)4/h22H,2H2,1H3;1H3;(H3,1,2,3,4)
InChIKeyQCAHSIZSKAKORP-UHFFFAOYSA-N
MW478.14 g/mol
LogP3.53
Rot. Bonds6

About azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid

azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid (PubChem CID 175539691) has the molecular formula C8H12F13N2O4P and a molecular weight of 478.14 g/mol. Its IUPAC name is azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid.

Molecular Properties

Compound Nameazane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid
PubChem CID175539691
Molecular FormulaC8H12F13N2O4P
Molecular Weight478.14 g/mol
Exact Mass478.03
IUPAC Nameazane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid
SMILESCCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N.O=P(O)(O)O
InChIInChI=1S/C8H6F13N.H3N.H3O4P/c1-2-22-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19;;1-5(2,3)4/h22H,2H2,1H3;1H3;(H3,1,2,3,4)
InChIKeyQCAHSIZSKAKORP-UHFFFAOYSA-N
XLogP3.53
TPSA124.79 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.14
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-1-amine
CID 87370892
N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine
CID 166808286
1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid
CID 175293691
phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 172780459
ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine
CID 175197011
dilithium;hydrogen phosphate;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 175326107
2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pentan-1-amine
CID 91419201
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;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 88584535
ethanol;1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine
CID 175042472
N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-amine
CID 90695405
azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 157334633

Frequently Asked Questions

What is the IUPAC name of azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid?
The IUPAC name of azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid (CID 175539691) is azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid.
What is the SMILES notation for azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid?
The canonical SMILES for azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid is CCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.N.O=P(O)(O)O.
What is the InChIKey of azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid?
The InChIKey is QCAHSIZSKAKORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F13N.H3N.H3O4P/c1-2-22-8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19;;1-5(2,3)4/h22H,2H2,1H3;1H3;(H3,1,2,3,4).
What are the key properties of azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid?
azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid has a molecular weight of 478.14 g/mol, XLogP of 3.53, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexan-1-amine;phosphoric acid is sourced from PubChem (CID 175539691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).