[4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate

C14H22FN2O5P — CID 118325913

IUPAC[4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
SMILESNCCCCCCNC(=O)C(F)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C14H22FN2O5P/c15-13(14(18)17-10-4-2-1-3-9-16)11-5-7-12(8-6-11)22-23(19,20)21/h5-8,13H,1-4,9-10,16H2,(H,17,18)(H2,19,20,21)
InChIKeyGFXDOPYAJNOBAD-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.80
Rot. Bonds10

About [4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate

[4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate (PubChem CID 118325913) has the molecular formula C14H22FN2O5P and a molecular weight of 348.31 g/mol. Its IUPAC name is [4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
PubChem CID118325913
Molecular FormulaC14H22FN2O5P
Molecular Weight348.31 g/mol
Exact Mass348.13
IUPAC Name[4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
SMILESNCCCCCCNC(=O)C(F)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C14H22FN2O5P/c15-13(14(18)17-10-4-2-1-3-9-16)11-5-7-12(8-6-11)22-23(19,20)21/h5-8,13H,1-4,9-10,16H2,(H,17,18)(H2,19,20,21)
InChIKeyGFXDOPYAJNOBAD-UHFFFAOYSA-N
XLogP1.80
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[6-(2,6-diaminohexanoylamino)hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
CID 118325934
[4-(9-amino-1-fluoro-2-oxononyl)phenyl] dihydrogen phosphate;[4-(6-aminohexanoylamino)-2-(fluoromethyl)phenyl] dihydrogen phosphate
CID 164989634
[4-[2-[6-[[3-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-methylbutoxy]-3-methylbutanoyl]amino]hexylamino]-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate
CID 123889883
[4-(1-hydroxyethyl)phenyl] dihydrogen phosphate
CID 141313491
[2-(6-aminohexylcarbamoyl)-4-(1-fluoroethyl)phenyl] dihydrogen phosphite
CID 138706289
CID 172652800
CID 172652800
N-(7-aminoheptyl)-2-methylpropanamide
CID 89281092
tert-butyl N-[2-[2-[2-[[2-(4-diethoxyphosphoryloxyphenyl)-2-fluoroacetyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 101233220
[2-[1-fluoro-2-oxo-2-(propylamino)ethyl]phenyl] dihydrogen phosphate
CID 158731813
N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine
CID 60895427
2-aminoacetamide;(4-methylphenyl) dihydrogen phosphate
CID 165116957
[4-(2-acetamidoethyl)phenyl] dihydrogen phosphate
CID 56630055

Frequently Asked Questions

What is the IUPAC name of [4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate (CID 118325913) is [4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate is NCCCCCCNC(=O)C(F)c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
The InChIKey is GFXDOPYAJNOBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN2O5P/c15-13(14(18)17-10-4-2-1-3-9-16)11-5-7-12(8-6-11)22-23(19,20)21/h5-8,13H,1-4,9-10,16H2,(H,17,18)(H2,19,20,21).
What are the key properties of [4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate?
[4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate has a molecular weight of 348.31 g/mol, XLogP of 1.80, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 118325913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).