5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine

C14H12ClF3N4 — CID 162559576

IUPAC5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine
SMILESC=C(N)c1cnc(Cl)cc1NCc1cnccc1C(F)(F)F
InChIInChI=1S/C14H12ClF3N4/c1-8(19)10-7-22-13(15)4-12(10)21-6-9-5-20-3-2-11(9)14(16,17)18/h2-5,7H,1,6,19H2,(H,21,22)
InChIKeyWQKOAUMXEPSNIP-UHFFFAOYSA-N
MW328.73 g/mol
LogP3.69
Rot. Bonds4

About 5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine

5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine (PubChem CID 162559576) has the molecular formula C14H12ClF3N4 and a molecular weight of 328.73 g/mol. Its IUPAC name is 5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine.

Molecular Properties

Compound Name5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine
PubChem CID162559576
Molecular FormulaC14H12ClF3N4
Molecular Weight328.73 g/mol
Exact Mass328.07
IUPAC Name5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine
SMILESC=C(N)c1cnc(Cl)cc1NCc1cnccc1C(F)(F)F
InChIInChI=1S/C14H12ClF3N4/c1-8(19)10-7-22-13(15)4-12(10)21-6-9-5-20-3-2-11(9)14(16,17)18/h2-5,7H,1,6,19H2,(H,21,22)
InChIKeyWQKOAUMXEPSNIP-UHFFFAOYSA-N
XLogP3.69
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine?
The IUPAC name of 5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine (CID 162559576) is 5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine.
What is the SMILES notation for 5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine?
The canonical SMILES for 5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine is C=C(N)c1cnc(Cl)cc1NCc1cnccc1C(F)(F)F.
What is the InChIKey of 5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine?
The InChIKey is WQKOAUMXEPSNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4/c1-8(19)10-7-22-13(15)4-12(10)21-6-9-5-20-3-2-11(9)14(16,17)18/h2-5,7H,1,6,19H2,(H,21,22).
What are the key properties of 5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine?
5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine has a molecular weight of 328.73 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethenyl)-2-chloro-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-4-amine is sourced from PubChem (CID 162559576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).