2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid

C19H18F3NO2 — CID 173031411

IUPAC2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid
SMILESC/C(=C/C=C/c1ccccc1)c1ccccc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N.C2HF3O2/c1-14(16-12-5-6-13-17(16)18)8-7-11-15-9-3-2-4-10-15;3-2(4,5)1(6)7/h2-13H,18H2,1H3;(H,6,7)/b11-7+,14-8-;
InChIKeyMEQGOZICSVBQFJ-VMFBSLNFSA-N
MW349.35 g/mol
LogP5.02
Rot. Bonds3

About 2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid

2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid (PubChem CID 173031411) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid
PubChem CID173031411
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid
SMILESC/C(=C/C=C/c1ccccc1)c1ccccc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N.C2HF3O2/c1-14(16-12-5-6-13-17(16)18)8-7-11-15-9-3-2-4-10-15;3-2(4,5)1(6)7/h2-13H,18H2,1H3;(H,6,7)/b11-7+,14-8-;
InChIKeyMEQGOZICSVBQFJ-VMFBSLNFSA-N
XLogP5.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)
CID 173388438
ethyl (2Z,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 11403770
[(1E)-4-bromo-4-fluorobuta-1,3-dienyl]benzene
CID 134853789
4-methylpenta-1,3-dienylbenzene
CID 3614395
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
[(1E,3Z)-4-ethylsulfanyl-5,5,5-trifluoropenta-1,3-dienyl]benzene
CID 15254375
3-methyl-10-phenyldeca-3,5,7,9-tetraen-2-one
CID 71404219
benzaldehyde;2,2,2-trifluoroacetic acid
CID 160861235
2-methyl-1-oxo-5-phenylpenta-2,4-diene-1-sulfonic acid
CID 87897084
4-(5-phenylpenta-2,4-dien-2-yl)phenol
CID 87425286
acetic acid;stilbene
CID 172803728
N-[(2E,4E)-1-amino-1-oxo-5-phenylpenta-2,4-dien-2-yl]-2-bromobenzamide
CID 6512518

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid (CID 173031411) is 2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid is C/C(=C/C=C/c1ccccc1)c1ccccc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid?
The InChIKey is MEQGOZICSVBQFJ-VMFBSLNFSA-N. The full InChI is InChI=1S/C17H17N.C2HF3O2/c1-14(16-12-5-6-13-17(16)18)8-7-11-15-9-3-2-4-10-15;3-2(4,5)1(6)7/h2-13H,18H2,1H3;(H,6,7)/b11-7+,14-8-;.
What are the key properties of 2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid?
2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid has a molecular weight of 349.35 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173031411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).