(E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid

C25H38F3NO2 — CID 20549383

IUPAC(E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C25H38F3NO2/c26-25(27,28)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-29-23-17-14-22(15-18-23)16-19-24(30)31/h14-19,29H,1-13,20-21H2,(H,30,31)/b19-16+
InChIKeyVVNJZLLVJSWEPE-KNTRCKAVSA-N
MW441.58 g/mol
LogP8.22
Rot. Bonds18

About (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid (PubChem CID 20549383) has the molecular formula C25H38F3NO2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid
PubChem CID20549383
Molecular FormulaC25H38F3NO2
Molecular Weight441.58 g/mol
Exact Mass441.29
IUPAC Name(E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C25H38F3NO2/c26-25(27,28)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-29-23-17-14-22(15-18-23)16-19-24(30)31/h14-19,29H,1-13,20-21H2,(H,30,31)/b19-16+
InChIKeyVVNJZLLVJSWEPE-KNTRCKAVSA-N
XLogP8.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-{4-[(3-Carboxyacryloyl)amino]benzyl}anilino)-4-oxobut-2-enoic acid
CID 5716883
4-Acetamidocinnamic acid
CID 5357155
4-([1,1'-Biphenyl]-4-ylamino)-4-oxo-2-butenoic acid
CID 689323
4-Oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 676337
4-(Dimethylamino)cinnamic acid
CID 73778
(2Z)-3-[(4-hexylphenyl)carbamoyl]prop-2-enoic acid
CID 23635730
(2E,4E)-6-(3,5-di-tert-butylphenylamino)-3-methylhexa-2,4-dienoic acid
CID 44410535
(E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 135304491
(2E)-4-((4-Methylphenyl)amino)-4-oxo-2-butenoic acid
CID 707107
(2E)-3-{[4-(Trifluoromethyl)phenyl]carbamoyl}prop-2-enoic acid
CID 709318
p-(Dimethylamino)cinnamic acid
CID 1540638
(2Z)-4-oxo-4-{[3-(trifluoromethyl)phenyl]amino}but-2-enoic acid
CID 1551725

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid (CID 20549383) is (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid?
The InChIKey is VVNJZLLVJSWEPE-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H38F3NO2/c26-25(27,28)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-29-23-17-14-22(15-18-23)16-19-24(30)31/h14-19,29H,1-13,20-21H2,(H,30,31)/b19-16+.
What are the key properties of (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid has a molecular weight of 441.58 g/mol, XLogP of 8.22, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 20549383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).