methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate

C14H12F17NO2 — CID 86607049

IUPACmethyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate
SMILESCOC(=O)C(CN)CCC(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/C14H12F17NO2/c1-34-6(33)5(4-32)2-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,2-4,32H2,1H3
InChIKeyOGRAHBBIBXFXOJ-UHFFFAOYSA-N
MW549.22 g/mol
LogP5.52
Rot. Bonds11

About methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate

methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate (PubChem CID 86607049) has the molecular formula C14H12F17NO2 and a molecular weight of 549.22 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate
PubChem CID86607049
Molecular FormulaC14H12F17NO2
Molecular Weight549.22 g/mol
Exact Mass549.06
IUPAC Namemethyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate
SMILESCOC(=O)C(CN)CCC(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/C14H12F17NO2/c1-34-6(33)5(4-32)2-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,2-4,32H2,1H3
InChIKeyOGRAHBBIBXFXOJ-UHFFFAOYSA-N
XLogP5.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.22
LogP ≤ 55.52
H-Bond Donors ≤ 51
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 methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate?
The IUPAC name of methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate (CID 86607049) is methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate?
The canonical SMILES for methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate is COC(=O)C(CN)CCC(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 methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate?
The InChIKey is OGRAHBBIBXFXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F17NO2/c1-34-6(33)5(4-32)2-3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,2-4,32H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate?
methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate has a molecular weight of 549.22 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate is sourced from PubChem (CID 86607049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).