(2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol

C12H15Cl2F3N2O — CID 129394502

IUPAC(2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol
SMILESCc1cc(Cl)nc(Cl)c1CN(C)C[C@@H](O)CC(F)(F)F
InChIInChI=1S/C12H15Cl2F3N2O/c1-7-3-10(13)18-11(14)9(7)6-19(2)5-8(20)4-12(15,16)17/h3,8,20H,4-6H2,1-2H3/t8-/m0/s1
InChIKeyRFZJUTHRDJVAOS-QMMMGPOBSA-N
MW331.17 g/mol
LogP3.44
Rot. Bonds5

About (2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol

(2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol (PubChem CID 129394502) has the molecular formula C12H15Cl2F3N2O and a molecular weight of 331.17 g/mol. Its IUPAC name is (2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol
PubChem CID129394502
Molecular FormulaC12H15Cl2F3N2O
Molecular Weight331.17 g/mol
Exact Mass330.05
IUPAC Name(2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol
SMILESCc1cc(Cl)nc(Cl)c1CN(C)C[C@@H](O)CC(F)(F)F
InChIInChI=1S/C12H15Cl2F3N2O/c1-7-3-10(13)18-11(14)9(7)6-19(2)5-8(20)4-12(15,16)17/h3,8,20H,4-6H2,1-2H3/t8-/m0/s1
InChIKeyRFZJUTHRDJVAOS-QMMMGPOBSA-N
XLogP3.44
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of (2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol (CID 129394502) is (2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for (2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for (2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol is Cc1cc(Cl)nc(Cl)c1CN(C)C[C@@H](O)CC(F)(F)F.
What is the InChIKey of (2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol?
The InChIKey is RFZJUTHRDJVAOS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15Cl2F3N2O/c1-7-3-10(13)18-11(14)9(7)6-19(2)5-8(20)4-12(15,16)17/h3,8,20H,4-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol?
(2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol has a molecular weight of 331.17 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,6-dichloro-4-methyl-3-pyridinyl)methyl-methylamino]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 129394502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).