8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid

C15H9F12NO3 — CID 159927010

IUPAC8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C15H9F12NO3/c16-10(17,8(29)28-6-7-4-2-1-3-5-7)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)9(30)31/h1-5H,6H2,(H,28,29)(H,30,31)
InChIKeyDRHUZWOOYQYCAU-UHFFFAOYSA-N
MW479.22 g/mol
LogP4.20
Rot. Bonds9

About 8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid

8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid (PubChem CID 159927010) has the molecular formula C15H9F12NO3 and a molecular weight of 479.22 g/mol. Its IUPAC name is 8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid.

Molecular Properties

Compound Name8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
PubChem CID159927010
Molecular FormulaC15H9F12NO3
Molecular Weight479.22 g/mol
Exact Mass479.04
IUPAC Name8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C15H9F12NO3/c16-10(17,8(29)28-6-7-4-2-1-3-5-7)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)9(30)31/h1-5H,6H2,(H,28,29)(H,30,31)
InChIKeyDRHUZWOOYQYCAU-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.22
LogP ≤ 54.20
H-Bond Donors ≤ 52
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 8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid?
The IUPAC name of 8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid (CID 159927010) is 8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid.
What is the SMILES notation for 8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid?
The canonical SMILES for 8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCc1ccccc1.
What is the InChIKey of 8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid?
The InChIKey is DRHUZWOOYQYCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F12NO3/c16-10(17,8(29)28-6-7-4-2-1-3-5-7)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)9(30)31/h1-5H,6H2,(H,28,29)(H,30,31).
What are the key properties of 8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid?
8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid has a molecular weight of 479.22 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid is sourced from PubChem (CID 159927010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).