3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid

C17H15F3NO2+ — CID 123151853

IUPAC3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(C=Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)15-5-3-13(4-6-15)1-2-14-7-10-21(11-8-14)12-9-16(22)23/h1-8,10-11H,9,12H2/p+1
InChIKeyKSWOPXDZBYCHOX-UHFFFAOYSA-O
MW322.31 g/mol
LogP3.64
Rot. Bonds5

About 3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid

3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid (PubChem CID 123151853) has the molecular formula C17H15F3NO2+ and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid
PubChem CID123151853
Molecular FormulaC17H15F3NO2+
Molecular Weight322.31 g/mol
Exact Mass322.10
IUPAC Name3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(C=Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)15-5-3-13(4-6-15)1-2-14-7-10-21(11-8-14)12-9-16(22)23/h1-8,10-11H,9,12H2/p+1
InChIKeyKSWOPXDZBYCHOX-UHFFFAOYSA-O
XLogP3.64
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765
6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
CID 153366595
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
1-[(E)-2-phenylethenyl]-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 56950894
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]butan-2-amine
CID 89087487
(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 117061556
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717
2,2,2-trifluoro-N-[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]acetohydrazide
CID 154049346
1-(trifluoromethyl)-4-[(E)-2-[4-[2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221378

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid (CID 123151853) is 3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(C=Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid?
The InChIKey is KSWOPXDZBYCHOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14F3NO2/c18-17(19,20)15-5-3-13(4-6-15)1-2-14-7-10-21(11-8-14)12-9-16(22)23/h1-8,10-11H,9,12H2/p+1.
What are the key properties of 3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid?
3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 322.31 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 123151853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).