[4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate

C28H43F2N3O10P2 — CID 164989634

IUPAC[4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate
SMILESNCCCCCC(=O)Nc1ccc(OP(=O)(O)O)c(CF)c1.NCCCCCCCC(=O)C(F)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C15H23FNO5P.C13H20FN2O5P/c16-15(14(18)6-4-2-1-3-5-11-17)12-7-9-13(10-8-12)22-23(19,20)21;14-9-10-8-11(5-6-12(10)21-22(18,19)20)16-13(17)4-2-1-3-7-15/h7-10,15H,1-6,11,17H2,(H2,19,20,21);5-6,8H,1-4,7,9,15H2,(H,16,17)(H2,18,19,20)
InChIKeyGRBBPAGXCKGOIM-UHFFFAOYSA-N
MW681.61 g/mol
LogP5.12
Rot. Bonds20

About [4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate

[4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate (PubChem CID 164989634) has the molecular formula C28H43F2N3O10P2 and a molecular weight of 681.61 g/mol. Its IUPAC name is [4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate
PubChem CID164989634
Molecular FormulaC28H43F2N3O10P2
Molecular Weight681.61 g/mol
Exact Mass681.24
IUPAC Name[4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate
SMILESNCCCCCC(=O)Nc1ccc(OP(=O)(O)O)c(CF)c1.NCCCCCCCC(=O)C(F)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C15H23FNO5P.C13H20FN2O5P/c16-15(14(18)6-4-2-1-3-5-11-17)12-7-9-13(10-8-12)22-23(19,20)21;14-9-10-8-11(5-6-12(10)21-22(18,19)20)16-13(17)4-2-1-3-7-15/h7-10,15H,1-6,11,17H2,(H2,19,20,21);5-6,8H,1-4,7,9,15H2,(H,16,17)(H2,18,19,20)
InChIKeyGRBBPAGXCKGOIM-UHFFFAOYSA-N
XLogP5.12
TPSA231.73 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.61
LogP ≤ 55.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate?
The IUPAC name of [4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate (CID 164989634) is [4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate is NCCCCCC(=O)Nc1ccc(OP(=O)(O)O)c(CF)c1.NCCCCCCCC(=O)C(F)c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate?
The InChIKey is GRBBPAGXCKGOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FNO5P.C13H20FN2O5P/c16-15(14(18)6-4-2-1-3-5-11-17)12-7-9-13(10-8-12)22-23(19,20)21;14-9-10-8-11(5-6-12(10)21-22(18,19)20)16-13(17)4-2-1-3-7-15/h7-10,15H,1-6,11,17H2,(H2,19,20,21);5-6,8H,1-4,7,9,15H2,(H,16,17)(H2,18,19,20).
What are the key properties of [4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate?
[4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate has a molecular weight of 681.61 g/mol, XLogP of 5.12, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 164989634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).