3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine

C13H12F17NO — CID 87756808

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine
SMILESCOCCNCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F17NO/c1-32-5-4-31-3-2-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,2-5H2,1H3
InChIKeyZPNQDNQOVGWCHG-UHFFFAOYSA-N
MW521.21 g/mol
LogP5.62
Rot. Bonds12

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine (PubChem CID 87756808) has the molecular formula C13H12F17NO and a molecular weight of 521.21 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine
PubChem CID87756808
Molecular FormulaC13H12F17NO
Molecular Weight521.21 g/mol
Exact Mass521.06
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine
SMILESCOCCNCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F17NO/c1-32-5-4-31-3-2-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,2-5H2,1H3
InChIKeyZPNQDNQOVGWCHG-UHFFFAOYSA-N
XLogP5.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.21
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine (CID 87756808) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine is COCCNCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine?
The InChIKey is ZPNQDNQOVGWCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F17NO/c1-32-5-4-31-3-2-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,2-5H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine has a molecular weight of 521.21 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-methoxyethyl)decan-1-amine is sourced from PubChem (CID 87756808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).