2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C16H13F3N2O2 — CID 68785327

IUPAC2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccccc1NC(=Cc1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C16H13F3N2O2/c1-10-4-2-3-5-12(10)21-13(15(22)23)8-11-6-7-14(20-9-11)16(17,18)19/h2-9,21H,1H3,(H,22,23)
InChIKeyUKUSFFHIFWSZEC-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.95
Rot. Bonds4

About 2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68785327) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68785327
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccccc1NC(=Cc1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C16H13F3N2O2/c1-10-4-2-3-5-12(10)21-13(15(22)23)8-11-6-7-14(20-9-11)16(17,18)19/h2-9,21H,1H3,(H,22,23)
InChIKeyUKUSFFHIFWSZEC-UHFFFAOYSA-N
XLogP3.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68785327) is 2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is Cc1ccccc1NC(=Cc1ccc(C(F)(F)F)nc1)C(=O)O.
What is the InChIKey of 2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is UKUSFFHIFWSZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-10-4-2-3-5-12(10)21-13(15(22)23)8-11-6-7-14(20-9-11)16(17,18)19/h2-9,21H,1H3,(H,22,23).
What are the key properties of 2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 322.29 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68785327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).