2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile

C12H13ClF3N3O — CID 87564354

IUPAC2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(CCO)CNc1cc(C(F)(F)F)c(C#N)c(Cl)n1
InChIInChI=1S/C12H13ClF3N3O/c1-7(2-3-20)6-18-10-4-9(12(14,15)16)8(5-17)11(13)19-10/h4,7,20H,2-3,6H2,1H3,(H,18,19)
InChIKeyFBOHOTVQBGEYGC-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.06
Rot. Bonds5

About 2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile

2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 87564354) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is 2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID87564354
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(CCO)CNc1cc(C(F)(F)F)c(C#N)c(Cl)n1
InChIInChI=1S/C12H13ClF3N3O/c1-7(2-3-20)6-18-10-4-9(12(14,15)16)8(5-17)11(13)19-10/h4,7,20H,2-3,6H2,1H3,(H,18,19)
InChIKeyFBOHOTVQBGEYGC-UHFFFAOYSA-N
XLogP3.06
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.06
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 2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 87564354) is 2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile is CC(CCO)CNc1cc(C(F)(F)F)c(C#N)c(Cl)n1.
What is the InChIKey of 2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is FBOHOTVQBGEYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c1-7(2-3-20)6-18-10-4-9(12(14,15)16)8(5-17)11(13)19-10/h4,7,20H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 307.70 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-hydroxy-2-methylbutyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 87564354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).