ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate

C27H40F3NO2 — CID 20549331

IUPACethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C27H40F3NO2/c1-2-33-26(32)21-18-24-16-19-25(20-17-24)31-23-15-13-11-9-7-5-3-4-6-8-10-12-14-22-27(28,29)30/h16-17,19-20,31H,2-15,22-23H2,1H3
InChIKeyLXJLNDYUZMWTHI-UHFFFAOYSA-N
MW467.62 g/mol
LogP8.04
Rot. Bonds17

About ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate

ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate (PubChem CID 20549331) has the molecular formula C27H40F3NO2 and a molecular weight of 467.62 g/mol. Its IUPAC name is ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate
PubChem CID20549331
Molecular FormulaC27H40F3NO2
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC Nameethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C27H40F3NO2/c1-2-33-26(32)21-18-24-16-19-25(20-17-24)31-23-15-13-11-9-7-5-3-4-6-8-10-12-14-22-27(28,29)30/h16-17,19-20,31H,2-15,22-23H2,1H3
InChIKeyLXJLNDYUZMWTHI-UHFFFAOYSA-N
XLogP8.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid
CID 20549384
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
CID 20549317
4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
CID 20549352
ethyl 6-(5,5,5-trifluoropentylamino)hexanoate
CID 115518858
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate (CID 20549331) is ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate is CCOC(=O)C#Cc1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate?
The InChIKey is LXJLNDYUZMWTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F3NO2/c1-2-33-26(32)21-18-24-16-19-25(20-17-24)31-23-15-13-11-9-7-5-3-4-6-8-10-12-14-22-27(28,29)30/h16-17,19-20,31H,2-15,22-23H2,1H3.
What are the key properties of ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate?
ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate has a molecular weight of 467.62 g/mol, XLogP of 8.04, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate is sourced from PubChem (CID 20549331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).