[1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine

C12H17ClFN3S — CID 79718964

IUPAC[1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine
SMILESCSC1(CN)CCN(c2ncc(Cl)cc2F)CC1
InChIInChI=1S/C12H17ClFN3S/c1-18-12(8-15)2-4-17(5-3-12)11-10(14)6-9(13)7-16-11/h6-7H,2-5,8,15H2,1H3
InChIKeyASSAZTOZBCCBOC-UHFFFAOYSA-N
MW289.81 g/mol
LogP2.53
Rot. Bonds3

About [1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine

[1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine (PubChem CID 79718964) has the molecular formula C12H17ClFN3S and a molecular weight of 289.81 g/mol. Its IUPAC name is [1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine
PubChem CID79718964
Molecular FormulaC12H17ClFN3S
Molecular Weight289.81 g/mol
Exact Mass289.08
IUPAC Name[1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine
SMILESCSC1(CN)CCN(c2ncc(Cl)cc2F)CC1
InChIInChI=1S/C12H17ClFN3S/c1-18-12(8-15)2-4-17(5-3-12)11-10(14)6-9(13)7-16-11/h6-7H,2-5,8,15H2,1H3
InChIKeyASSAZTOZBCCBOC-UHFFFAOYSA-N
XLogP2.53
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine?
The IUPAC name of [1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine (CID 79718964) is [1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine.
What is the SMILES notation for [1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine?
The canonical SMILES for [1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine is CSC1(CN)CCN(c2ncc(Cl)cc2F)CC1.
What is the InChIKey of [1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine?
The InChIKey is ASSAZTOZBCCBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3S/c1-18-12(8-15)2-4-17(5-3-12)11-10(14)6-9(13)7-16-11/h6-7H,2-5,8,15H2,1H3.
What are the key properties of [1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine?
[1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine has a molecular weight of 289.81 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine is sourced from PubChem (CID 79718964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).