(3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine

C12H12F3N — CID 164750994

IUPAC(3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine
SMILESC[C@H]1CCC(c2cc(F)c(F)c(F)c2)=NC1
InChIInChI=1S/C12H12F3N/c1-7-2-3-11(16-6-7)8-4-9(13)12(15)10(14)5-8/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyRYLYDLMTHXMDRM-ZETCQYMHSA-N
MW227.23 g/mol
LogP3.32
Rot. Bonds1

About (3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine

(3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine (PubChem CID 164750994) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is (3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name(3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine
PubChem CID164750994
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name(3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine
SMILESC[C@H]1CCC(c2cc(F)c(F)c(F)c2)=NC1
InChIInChI=1S/C12H12F3N/c1-7-2-3-11(16-6-7)8-4-9(13)12(15)10(14)5-8/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyRYLYDLMTHXMDRM-ZETCQYMHSA-N
XLogP3.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine?
The IUPAC name of (3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine (CID 164750994) is (3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for (3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine?
The canonical SMILES for (3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine is C[C@H]1CCC(c2cc(F)c(F)c(F)c2)=NC1.
What is the InChIKey of (3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine?
The InChIKey is RYLYDLMTHXMDRM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12F3N/c1-7-2-3-11(16-6-7)8-4-9(13)12(15)10(14)5-8/h4-5,7H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine?
(3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine has a molecular weight of 227.23 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 164750994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).