(Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid

C15H11F3N2O2 — CID 5376043

IUPAC(Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid
SMILESNc1cc(C(F)(F)F)ccc1/C(=C/c1ccncc1)C(=O)O
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)10-1-2-11(13(19)8-10)12(14(21)22)7-9-3-5-20-6-4-9/h1-8H,19H2,(H,21,22)/b12-7-
InChIKeyVKUSSZKVINJIGO-GHXNOFRVSA-N
MW308.26 g/mol
LogP3.31
Rot. Bonds3

About (Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid

(Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid (PubChem CID 5376043) has the molecular formula C15H11F3N2O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is (Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid
PubChem CID5376043
Molecular FormulaC15H11F3N2O2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Name(Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid
SMILESNc1cc(C(F)(F)F)ccc1/C(=C/c1ccncc1)C(=O)O
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)10-1-2-11(13(19)8-10)12(14(21)22)7-9-3-5-20-6-4-9/h1-8H,19H2,(H,21,22)/b12-7-
InChIKeyVKUSSZKVINJIGO-GHXNOFRVSA-N
XLogP3.31
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid (CID 5376043) is (Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid is Nc1cc(C(F)(F)F)ccc1/C(=C/c1ccncc1)C(=O)O.
What is the InChIKey of (Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid?
The InChIKey is VKUSSZKVINJIGO-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H11F3N2O2/c16-15(17,18)10-1-2-11(13(19)8-10)12(14(21)22)7-9-3-5-20-6-4-9/h1-8H,19H2,(H,21,22)/b12-7-.
What are the key properties of (Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid?
(Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid has a molecular weight of 308.26 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-amino-4-(trifluoromethyl)phenyl]-3-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 5376043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).