4-(9,9,9-trifluorononylamino)benzoic acid

C16H22F3NO2 — CID 20549402

IUPAC4-(9,9,9-trifluorononylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO2/c17-16(18,19)11-5-3-1-2-4-6-12-20-14-9-7-13(8-10-14)15(21)22/h7-10,20H,1-6,11-12H2,(H,21,22)
InChIKeyQOYLARBWRSKQHI-UHFFFAOYSA-N
MW317.35 g/mol
LogP5.09
Rot. Bonds10

About 4-(9,9,9-trifluorononylamino)benzoic acid

4-(9,9,9-trifluorononylamino)benzoic acid (PubChem CID 20549402) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-(9,9,9-trifluorononylamino)benzoic acid.

Molecular Properties

Compound Name4-(9,9,9-trifluorononylamino)benzoic acid
PubChem CID20549402
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name4-(9,9,9-trifluorononylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO2/c17-16(18,19)11-5-3-1-2-4-6-12-20-14-9-7-13(8-10-14)15(21)22/h7-10,20H,1-6,11-12H2,(H,21,22)
InChIKeyQOYLARBWRSKQHI-UHFFFAOYSA-N
XLogP5.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.35
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
CID 20549317
4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
CID 20549352
pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone
CID 20549338
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
piperidin-1-yl-[4-(12,12,12-trifluorododecylamino)phenyl]methanone
CID 20549334
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid
CID 20549384
4-(10-phenyldecylamino)benzoic acid
CID 13079660
4-(12-methyltridecylamino)benzoic acid
CID 21057297
2-amino-5-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521860
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410

Frequently Asked Questions

What is the IUPAC name of 4-(9,9,9-trifluorononylamino)benzoic acid?
The IUPAC name of 4-(9,9,9-trifluorononylamino)benzoic acid (CID 20549402) is 4-(9,9,9-trifluorononylamino)benzoic acid.
What is the SMILES notation for 4-(9,9,9-trifluorononylamino)benzoic acid?
The canonical SMILES for 4-(9,9,9-trifluorononylamino)benzoic acid is O=C(O)c1ccc(NCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of 4-(9,9,9-trifluorononylamino)benzoic acid?
The InChIKey is QOYLARBWRSKQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c17-16(18,19)11-5-3-1-2-4-6-12-20-14-9-7-13(8-10-14)15(21)22/h7-10,20H,1-6,11-12H2,(H,21,22).
What are the key properties of 4-(9,9,9-trifluorononylamino)benzoic acid?
4-(9,9,9-trifluorononylamino)benzoic acid has a molecular weight of 317.35 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9,9-trifluorononylamino)benzoic acid is sourced from PubChem (CID 20549402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).