1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine

C22H20ClF9N6O2 — CID 158158543

IUPAC1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine
SMILESCC(=O)c1cc(N)cc(C(F)(F)F)n1.CC(O)c1cc(N)cc(C(F)(F)F)n1.Nc1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C8H9F3N2O.C8H7F3N2O.C6H4ClF3N2/c2*1-4(14)6-2-5(12)3-7(13-6)8(9,10)11;7-5-2-3(11)1-4(12-5)6(8,9)10/h2-4,14H,1H3,(H2,12,13);2-3H,1H3,(H2,12,13);1-2H,(H2,11,12)
InChIKeyFVZHYYUDYPRUBD-UHFFFAOYSA-N
MW606.88 g/mol
LogP5.96
Rot. Bonds2

About 1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine

1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine (PubChem CID 158158543) has the molecular formula C22H20ClF9N6O2 and a molecular weight of 606.88 g/mol. Its IUPAC name is 1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound Name1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine
PubChem CID158158543
Molecular FormulaC22H20ClF9N6O2
Molecular Weight606.88 g/mol
Exact Mass606.12
IUPAC Name1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine
SMILESCC(=O)c1cc(N)cc(C(F)(F)F)n1.CC(O)c1cc(N)cc(C(F)(F)F)n1.Nc1cc(Cl)nc(C(F)(F)F)c1
InChIInChI=1S/C8H9F3N2O.C8H7F3N2O.C6H4ClF3N2/c2*1-4(14)6-2-5(12)3-7(13-6)8(9,10)11;7-5-2-3(11)1-4(12-5)6(8,9)10/h2-4,14H,1H3,(H2,12,13);2-3H,1H3,(H2,12,13);1-2H,(H2,11,12)
InChIKeyFVZHYYUDYPRUBD-UHFFFAOYSA-N
XLogP5.96
TPSA154.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.88
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of 1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine (CID 158158543) is 1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for 1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for 1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine is CC(=O)c1cc(N)cc(C(F)(F)F)n1.CC(O)c1cc(N)cc(C(F)(F)F)n1.Nc1cc(Cl)nc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine?
The InChIKey is FVZHYYUDYPRUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O.C8H7F3N2O.C6H4ClF3N2/c2*1-4(14)6-2-5(12)3-7(13-6)8(9,10)11;7-5-2-3(11)1-4(12-5)6(8,9)10/h2-4,14H,1H3,(H2,12,13);2-3H,1H3,(H2,12,13);1-2H,(H2,11,12).
What are the key properties of 1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine?
1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine has a molecular weight of 606.88 g/mol, XLogP of 5.96, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanol;1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethanone;2-chloro-6-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 158158543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).