1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol

C14H15F16NO2 — CID 123820493

IUPAC1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol
SMILESCCNCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H15F16NO2/c1-2-31-3-6(32)4-33-5-8(17,18)10(21,22)12(25,26)14(29,30)13(27,28)11(23,24)9(19,20)7(15)16/h6-7,31-32H,2-5H2,1H3
InChIKeySWAHMJFQZUBHHL-UHFFFAOYSA-N
MW533.25 g/mol
LogP4.69
Rot. Bonds14

About 1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol

1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol (PubChem CID 123820493) has the molecular formula C14H15F16NO2 and a molecular weight of 533.25 g/mol. Its IUPAC name is 1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol.

Molecular Properties

Compound Name1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol
PubChem CID123820493
Molecular FormulaC14H15F16NO2
Molecular Weight533.25 g/mol
Exact Mass533.08
IUPAC Name1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol
SMILESCCNCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H15F16NO2/c1-2-31-3-6(32)4-33-5-8(17,18)10(21,22)12(25,26)14(29,30)13(27,28)11(23,24)9(19,20)7(15)16/h6-7,31-32H,2-5H2,1H3
InChIKeySWAHMJFQZUBHHL-UHFFFAOYSA-N
XLogP4.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.25
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol?
The IUPAC name of 1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol (CID 123820493) is 1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol.
What is the SMILES notation for 1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol?
The canonical SMILES for 1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol is CCNCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol?
The InChIKey is SWAHMJFQZUBHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F16NO2/c1-2-31-3-6(32)4-33-5-8(17,18)10(21,22)12(25,26)14(29,30)13(27,28)11(23,24)9(19,20)7(15)16/h6-7,31-32H,2-5H2,1H3.
What are the key properties of 1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol?
1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol has a molecular weight of 533.25 g/mol, XLogP of 4.69, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)propan-2-ol is sourced from PubChem (CID 123820493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).