2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate

C26H42F3NO4 — CID 20549410

IUPAC2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
SMILESO=C(OCC(O)CO)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C26H42F3NO4/c27-26(28,29)18-12-10-8-6-4-2-1-3-5-7-9-11-13-19-30-23-16-14-22(15-17-23)25(33)34-21-24(32)20-31/h14-17,24,30-32H,1-13,18-21H2
InChIKeyNGPSQYUWUBOFHU-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.63
Rot. Bonds20

About 2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate

2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate (PubChem CID 20549410) has the molecular formula C26H42F3NO4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
PubChem CID20549410
Molecular FormulaC26H42F3NO4
Molecular Weight489.62 g/mol
Exact Mass489.31
IUPAC Name2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
SMILESO=C(OCC(O)CO)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C26H42F3NO4/c27-26(28,29)18-12-10-8-6-4-2-1-3-5-7-9-11-13-19-30-23-16-14-22(15-17-23)25(33)34-21-24(32)20-31/h14-17,24,30-32H,1-13,18-21H2
InChIKeyNGPSQYUWUBOFHU-UHFFFAOYSA-N
XLogP6.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate
CID 57031908
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid
CID 163432105
4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
CID 20549317
[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
CID 13255327
4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
CID 20549352
2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate
CID 20536504
pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone
CID 20549338
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate?
The IUPAC name of 2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate (CID 20549410) is 2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate is O=C(OCC(O)CO)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate?
The InChIKey is NGPSQYUWUBOFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F3NO4/c27-26(28,29)18-12-10-8-6-4-2-1-3-5-7-9-11-13-19-30-23-16-14-22(15-17-23)25(33)34-21-24(32)20-31/h14-17,24,30-32H,1-13,18-21H2.
What are the key properties of 2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate?
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate has a molecular weight of 489.62 g/mol, XLogP of 6.63, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate is sourced from PubChem (CID 20549410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).