[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium

C12H18FNO3P+ — CID 174747648

IUPAC[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCCC(O[P+](=O)O)C(N)(CC)c1ccc(F)cc1
InChIInChI=1S/C12H17FNO3P/c1-3-11(17-18(15)16)12(14,4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4,14H2,1-2H3/p+1
InChIKeyQSALZTPDMXZRJA-UHFFFAOYSA-O
MW274.25 g/mol
LogP2.83
Rot. Bonds6

About [4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium

[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 174747648) has the molecular formula C12H18FNO3P+ and a molecular weight of 274.25 g/mol. Its IUPAC name is [4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID174747648
Molecular FormulaC12H18FNO3P+
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCCC(O[P+](=O)O)C(N)(CC)c1ccc(F)cc1
InChIInChI=1S/C12H17FNO3P/c1-3-11(17-18(15)16)12(14,4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4,14H2,1-2H3/p+1
InChIKeyQSALZTPDMXZRJA-UHFFFAOYSA-O
XLogP2.83
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium (CID 174747648) is [4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium is CCC(O[P+](=O)O)C(N)(CC)c1ccc(F)cc1.
What is the InChIKey of [4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is QSALZTPDMXZRJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17FNO3P/c1-3-11(17-18(15)16)12(14,4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4,14H2,1-2H3/p+1.
What are the key properties of [4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium?
[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 274.25 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174747648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).