(2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine

C17H19ClF2N2O — CID 153309980

IUPAC(2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine
SMILESCc1cc([C@H](Cl)CN(C)Cc2ccccc2)cc(OC(F)F)n1
InChIInChI=1S/C17H19ClF2N2O/c1-12-8-14(9-16(21-12)23-17(19)20)15(18)11-22(2)10-13-6-4-3-5-7-13/h3-9,15,17H,10-11H2,1-2H3/t15-/m1/s1
InChIKeyFJEYZIIXSNQJLN-OAHLLOKOSA-N
MW340.80 g/mol
LogP4.40
Rot. Bonds7

About (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine

(2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine (PubChem CID 153309980) has the molecular formula C17H19ClF2N2O and a molecular weight of 340.80 g/mol. Its IUPAC name is (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine.

Molecular Properties

Compound Name(2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine
PubChem CID153309980
Molecular FormulaC17H19ClF2N2O
Molecular Weight340.80 g/mol
Exact Mass340.12
IUPAC Name(2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine
SMILESCc1cc([C@H](Cl)CN(C)Cc2ccccc2)cc(OC(F)F)n1
InChIInChI=1S/C17H19ClF2N2O/c1-12-8-14(9-16(21-12)23-17(19)20)15(18)11-22(2)10-13-6-4-3-5-7-13/h3-9,15,17H,10-11H2,1-2H3/t15-/m1/s1
InChIKeyFJEYZIIXSNQJLN-OAHLLOKOSA-N
XLogP4.40
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine?
The IUPAC name of (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine (CID 153309980) is (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine.
What is the SMILES notation for (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine?
The canonical SMILES for (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine is Cc1cc([C@H](Cl)CN(C)Cc2ccccc2)cc(OC(F)F)n1.
What is the InChIKey of (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine?
The InChIKey is FJEYZIIXSNQJLN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19ClF2N2O/c1-12-8-14(9-16(21-12)23-17(19)20)15(18)11-22(2)10-13-6-4-3-5-7-13/h3-9,15,17H,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine?
(2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine has a molecular weight of 340.80 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-chloro-2-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-N-methylethanamine is sourced from PubChem (CID 153309980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).