3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate

C18H16F13NO3 — CID 118215214

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate
SMILESCN(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C18H16F13NO3/c1-32(10-2-4-11(33)5-3-10)8-6-12(34)35-9-7-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h2-5,33H,6-9H2,1H3
InChIKeyDGBREXDZCWPOCZ-UHFFFAOYSA-N
MW541.30 g/mol
LogP5.89
Rot. Bonds11

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate (PubChem CID 118215214) has the molecular formula C18H16F13NO3 and a molecular weight of 541.30 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate
PubChem CID118215214
Molecular FormulaC18H16F13NO3
Molecular Weight541.30 g/mol
Exact Mass541.09
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate
SMILESCN(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C18H16F13NO3/c1-32(10-2-4-11(33)5-3-10)8-6-12(34)35-9-7-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h2-5,33H,6-9H2,1H3
InChIKeyDGBREXDZCWPOCZ-UHFFFAOYSA-N
XLogP5.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.30
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate (CID 118215214) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate is CN(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate?
The InChIKey is DGBREXDZCWPOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F13NO3/c1-32(10-2-4-11(33)5-3-10)8-6-12(34)35-9-7-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h2-5,33H,6-9H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate has a molecular weight of 541.30 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(4-hydroxy-N-methylanilino)propanoate is sourced from PubChem (CID 118215214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).