3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate

C10H20B3F17NO-3 — CID 173031963

IUPAC3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate
SMILESCCC(N)(CC)CCOC.FC(F)C(F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C8H19NO.C2HF5.3BF4/c1-4-8(9,5-2)6-7-10-3;3-1(4)2(5,6)7;3*2-1(3,4)5/h4-7,9H2,1-3H3;1H;;;/q;;3*-1
InChIKeyYRFJTSSXPQUPGC-UHFFFAOYSA-N
MW525.68 g/mol
LogP7.25
Rot. Bonds5

About 3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate

3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate (PubChem CID 173031963) has the molecular formula C10H20B3F17NO-3 and a molecular weight of 525.68 g/mol. Its IUPAC name is 3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate.

Molecular Properties

Compound Name3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate
PubChem CID173031963
Molecular FormulaC10H20B3F17NO-3
Molecular Weight525.68 g/mol
Exact Mass526.16
IUPAC Name3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate
SMILESCCC(N)(CC)CCOC.FC(F)C(F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C8H19NO.C2HF5.3BF4/c1-4-8(9,5-2)6-7-10-3;3-1(4)2(5,6)7;3*2-1(3,4)5/h4-7,9H2,1-3H3;1H;;;/q;;3*-1
InChIKeyYRFJTSSXPQUPGC-UHFFFAOYSA-N
XLogP7.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate?
The IUPAC name of 3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate (CID 173031963) is 3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate.
What is the SMILES notation for 3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate?
The canonical SMILES for 3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate is CCC(N)(CC)CCOC.FC(F)C(F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate?
The InChIKey is YRFJTSSXPQUPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO.C2HF5.3BF4/c1-4-8(9,5-2)6-7-10-3;3-1(4)2(5,6)7;3*2-1(3,4)5/h4-7,9H2,1-3H3;1H;;;/q;;3*-1.
What are the key properties of 3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate?
3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate has a molecular weight of 525.68 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methoxypentan-3-amine;1,1,1,2,2-pentafluoroethane;tritetrafluoroborate is sourced from PubChem (CID 173031963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).