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

C13H8F21NO — CID 87786455

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine
SMILESCOCCNC(F)(F)C(F)(F)C(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/C13H8F21NO/c1-36-3-2-35-13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32/h35H,2-3H2,1H3
InChIKeyDWTQMECLNXQJQG-UHFFFAOYSA-N
MW593.17 g/mol
LogP6.46
Rot. Bonds12

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine (PubChem CID 87786455) has the molecular formula C13H8F21NO and a molecular weight of 593.17 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine
PubChem CID87786455
Molecular FormulaC13H8F21NO
Molecular Weight593.17 g/mol
Exact Mass593.03
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine
SMILESCOCCNC(F)(F)C(F)(F)C(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/C13H8F21NO/c1-36-3-2-35-13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32/h35H,2-3H2,1H3
InChIKeyDWTQMECLNXQJQG-UHFFFAOYSA-N
XLogP6.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.17
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine (CID 87786455) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine is COCCNC(F)(F)C(F)(F)C(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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine?
The InChIKey is DWTQMECLNXQJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F21NO/c1-36-3-2-35-13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32/h35H,2-3H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine has a molecular weight of 593.17 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-methoxyethyl)decan-1-amine is sourced from PubChem (CID 87786455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).