2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid

C19H26F13NO2 — CID 20831794

IUPAC2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid
SMILESCCCCN(CCCC)CC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H26F13NO2/c1-3-5-9-33(10-6-4-2)11-12(13(34)35)7-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h12H,3-11H2,1-2H3,(H,34,35)
InChIKeyXGYUORAPIGQMSI-UHFFFAOYSA-N
MW547.40 g/mol
LogP7.11
Rot. Bonds16

About 2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid

2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid (PubChem CID 20831794) has the molecular formula C19H26F13NO2 and a molecular weight of 547.40 g/mol. Its IUPAC name is 2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid.

Molecular Properties

Compound Name2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid
PubChem CID20831794
Molecular FormulaC19H26F13NO2
Molecular Weight547.40 g/mol
Exact Mass547.18
IUPAC Name2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid
SMILESCCCCN(CCCC)CC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H26F13NO2/c1-3-5-9-33(10-6-4-2)11-12(13(34)35)7-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h12H,3-11H2,1-2H3,(H,34,35)
InChIKeyXGYUORAPIGQMSI-UHFFFAOYSA-N
XLogP7.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.40
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid?
The IUPAC name of 2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid (CID 20831794) is 2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid.
What is the SMILES notation for 2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid?
The canonical SMILES for 2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid is CCCCN(CCCC)CC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid?
The InChIKey is XGYUORAPIGQMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F13NO2/c1-3-5-9-33(10-6-4-2)11-12(13(34)35)7-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h12H,3-11H2,1-2H3,(H,34,35).
What are the key properties of 2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid?
2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid has a molecular weight of 547.40 g/mol, XLogP of 7.11, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid is sourced from PubChem (CID 20831794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).