5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine

C14H12BrF3N3+ — CID 163667285

IUPAC5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine
SMILES[H]/N=C(\Cc1ccc(C(F)(F)F)cc1)[n+]1cc(Br)ccc1N
InChIInChI=1S/C14H11BrF3N3/c15-11-5-6-12(19)21(8-11)13(20)7-9-1-3-10(4-2-9)14(16,17)18/h1-6,8,19-20H,7H2/p+1/b20-13+
InChIKeyIZOPOIHLRGGXCU-DEDYPNTBSA-O
MW359.17 g/mol
LogP3.41
Rot. Bonds2

About 5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine

5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine (PubChem CID 163667285) has the molecular formula C14H12BrF3N3+ and a molecular weight of 359.17 g/mol. Its IUPAC name is 5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine.

Molecular Properties

Compound Name5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine
PubChem CID163667285
Molecular FormulaC14H12BrF3N3+
Molecular Weight359.17 g/mol
Exact Mass358.02
IUPAC Name5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine
SMILES[H]/N=C(\Cc1ccc(C(F)(F)F)cc1)[n+]1cc(Br)ccc1N
InChIInChI=1S/C14H11BrF3N3/c15-11-5-6-12(19)21(8-11)13(20)7-9-1-3-10(4-2-9)14(16,17)18/h1-6,8,19-20H,7H2/p+1/b20-13+
InChIKeyIZOPOIHLRGGXCU-DEDYPNTBSA-O
XLogP3.41
TPSA53.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine?
The IUPAC name of 5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine (CID 163667285) is 5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine.
What is the SMILES notation for 5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine?
The canonical SMILES for 5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine is [H]/N=C(\Cc1ccc(C(F)(F)F)cc1)[n+]1cc(Br)ccc1N.
What is the InChIKey of 5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine?
The InChIKey is IZOPOIHLRGGXCU-DEDYPNTBSA-O. The full InChI is InChI=1S/C14H11BrF3N3/c15-11-5-6-12(19)21(8-11)13(20)7-9-1-3-10(4-2-9)14(16,17)18/h1-6,8,19-20H,7H2/p+1/b20-13+.
What are the key properties of 5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine?
5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine has a molecular weight of 359.17 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-[4-(trifluoromethyl)phenyl]ethanimidoyl]pyridin-1-ium-2-amine is sourced from PubChem (CID 163667285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).