4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine

C19H24F13N — CID 166059861

IUPAC4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine
SMILESC=CCC(C)(CC=C)CC(C)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H24F13N/c1-5-7-13(4,8-6-2)11-12(3)33-10-9-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5-6,12,33H,1-2,7-11H2,3-4H3
InChIKeyXDFMCBMXHMMQTG-UHFFFAOYSA-N
MW513.38 g/mol
LogP7.64
Rot. Bonds14

About 4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine

4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine (PubChem CID 166059861) has the molecular formula C19H24F13N and a molecular weight of 513.38 g/mol. Its IUPAC name is 4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine.

Molecular Properties

Compound Name4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine
PubChem CID166059861
Molecular FormulaC19H24F13N
Molecular Weight513.38 g/mol
Exact Mass513.17
IUPAC Name4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine
SMILESC=CCC(C)(CC=C)CC(C)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H24F13N/c1-5-7-13(4,8-6-2)11-12(3)33-10-9-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5-6,12,33H,1-2,7-11H2,3-4H3
InChIKeyXDFMCBMXHMMQTG-UHFFFAOYSA-N
XLogP7.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine?
The IUPAC name of 4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine (CID 166059861) is 4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine.
What is the SMILES notation for 4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine?
The canonical SMILES for 4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine is C=CCC(C)(CC=C)CC(C)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine?
The InChIKey is XDFMCBMXHMMQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F13N/c1-5-7-13(4,8-6-2)11-12(3)33-10-9-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5-6,12,33H,1-2,7-11H2,3-4H3.
What are the key properties of 4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine?
4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine has a molecular weight of 513.38 g/mol, XLogP of 7.64, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-prop-2-enyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)hept-6-en-2-amine is sourced from PubChem (CID 166059861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).