1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine

C13H16ClF3N2S — CID 126823756

IUPAC1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCSC1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C13H16ClF3N2S/c1-8(18-6-9-4-5-20-7-9)10-2-3-11(13(15,16)17)19-12(10)14/h2-3,8-9,18H,4-7H2,1H3
InChIKeyKKMSTLVSZCSZFC-UHFFFAOYSA-N
MW324.80 g/mol
LogP4.16
Rot. Bonds4

About 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine (PubChem CID 126823756) has the molecular formula C13H16ClF3N2S and a molecular weight of 324.80 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine
PubChem CID126823756
Molecular FormulaC13H16ClF3N2S
Molecular Weight324.80 g/mol
Exact Mass324.07
IUPAC Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCSC1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C13H16ClF3N2S/c1-8(18-6-9-4-5-20-7-9)10-2-3-11(13(15,16)17)19-12(10)14/h2-3,8-9,18H,4-7H2,1H3
InChIKeyKKMSTLVSZCSZFC-UHFFFAOYSA-N
XLogP4.16
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 54.16
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 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine (CID 126823756) is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine is CC(NCC1CCSC1)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine?
The InChIKey is KKMSTLVSZCSZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2S/c1-8(18-6-9-4-5-20-7-9)10-2-3-11(13(15,16)17)19-12(10)14/h2-3,8-9,18H,4-7H2,1H3.
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine?
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine has a molecular weight of 324.80 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-N-(thiolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 126823756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).