4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate

C22H20F17NO3 — CID 11342838

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate
SMILESCOc1ccc(CN[C@H](C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C22H20F17NO3/c1-11(40-10-12-4-6-13(42-2)7-5-12)14(41)43-9-3-8-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-7,11,40H,3,8-10H2,1-2H3/t11-/m1/s1
InChIKeyFMIAEXZHANQOAP-LLVKDONJSA-N
MW669.37 g/mol
LogP7.51
Rot. Bonds15

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate (PubChem CID 11342838) has the molecular formula C22H20F17NO3 and a molecular weight of 669.37 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate
PubChem CID11342838
Molecular FormulaC22H20F17NO3
Molecular Weight669.37 g/mol
Exact Mass669.12
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate
SMILESCOc1ccc(CN[C@H](C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C22H20F17NO3/c1-11(40-10-12-4-6-13(42-2)7-5-12)14(41)43-9-3-8-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-7,11,40H,3,8-10H2,1-2H3/t11-/m1/s1
InChIKeyFMIAEXZHANQOAP-LLVKDONJSA-N
XLogP7.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.37
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate (CID 11342838) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate is COc1ccc(CN[C@H](C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate?
The InChIKey is FMIAEXZHANQOAP-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20F17NO3/c1-11(40-10-12-4-6-13(42-2)7-5-12)14(41)43-9-3-8-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h4-7,11,40H,3,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate has a molecular weight of 669.37 g/mol, XLogP of 7.51, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 11342838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).