(2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine

C13H20ClFN2S — CID 89340816

IUPAC(2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine
SMILESCSCCN(Cc1ccc(Cl)nc1)C[C@@H](C)CF
InChIInChI=1S/C13H20ClFN2S/c1-11(7-15)9-17(5-6-18-2)10-12-3-4-13(14)16-8-12/h3-4,8,11H,5-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyDNUMJUBFKGKZGC-NSHDSACASA-N
MW290.84 g/mol
LogP3.51
Rot. Bonds8

About (2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine

(2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine (PubChem CID 89340816) has the molecular formula C13H20ClFN2S and a molecular weight of 290.84 g/mol. Its IUPAC name is (2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name(2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine
PubChem CID89340816
Molecular FormulaC13H20ClFN2S
Molecular Weight290.84 g/mol
Exact Mass290.10
IUPAC Name(2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine
SMILESCSCCN(Cc1ccc(Cl)nc1)C[C@@H](C)CF
InChIInChI=1S/C13H20ClFN2S/c1-11(7-15)9-17(5-6-18-2)10-12-3-4-13(14)16-8-12/h3-4,8,11H,5-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyDNUMJUBFKGKZGC-NSHDSACASA-N
XLogP3.51
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 53.51
H-Bond Donors ≤ 50
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 (2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine?
The IUPAC name of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine (CID 89340816) is (2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine.
What is the SMILES notation for (2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine?
The canonical SMILES for (2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine is CSCCN(Cc1ccc(Cl)nc1)C[C@@H](C)CF.
What is the InChIKey of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine?
The InChIKey is DNUMJUBFKGKZGC-NSHDSACASA-N. The full InChI is InChI=1S/C13H20ClFN2S/c1-11(7-15)9-17(5-6-18-2)10-12-3-4-13(14)16-8-12/h3-4,8,11H,5-7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine?
(2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine has a molecular weight of 290.84 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 89340816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).