4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride

C23H36Cl2F3NO — CID 20549317

IUPAC4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C23H35ClF3NO.ClH/c24-22(29)20-14-16-21(17-15-20)28-19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-23(25,26)27;/h14-17,28H,1-13,18-19H2;1H
InChIKeyQABMHZIZSLOLDD-UHFFFAOYSA-N
MW470.45 g/mol
LogP8.92
Rot. Bonds17

About 4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride

4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride (PubChem CID 20549317) has the molecular formula C23H36Cl2F3NO and a molecular weight of 470.45 g/mol. Its IUPAC name is 4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride.

Molecular Properties

Compound Name4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
PubChem CID20549317
Molecular FormulaC23H36Cl2F3NO
Molecular Weight470.45 g/mol
Exact Mass469.21
IUPAC Name4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C23H35ClF3NO.ClH/c24-22(29)20-14-16-21(17-15-20)28-19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-23(25,26)27;/h14-17,28H,1-13,18-19H2;1H
InChIKeyQABMHZIZSLOLDD-UHFFFAOYSA-N
XLogP8.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
CID 20549352
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone
CID 20549338
piperidin-1-yl-[4-(12,12,12-trifluorododecylamino)phenyl]methanone
CID 20549334
3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid
CID 20549384
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide
CID 54249769
ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate
CID 20549331

Frequently Asked Questions

What is the IUPAC name of 4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride?
The IUPAC name of 4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride (CID 20549317) is 4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride.
What is the SMILES notation for 4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride?
The canonical SMILES for 4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride is Cl.O=C(Cl)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of 4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride?
The InChIKey is QABMHZIZSLOLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClF3NO.ClH/c24-22(29)20-14-16-21(17-15-20)28-19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-23(25,26)27;/h14-17,28H,1-13,18-19H2;1H.
What are the key properties of 4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride?
4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride has a molecular weight of 470.45 g/mol, XLogP of 8.92, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride is sourced from PubChem (CID 20549317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).