4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine

C9H14F3N — CID 118697089

IUPAC4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)C1=CC(C(F)(F)F)NCC1
InChIInChI=1S/C9H14F3N/c1-6(2)7-3-4-13-8(5-7)9(10,11)12/h5-6,8,13H,3-4H2,1-2H3
InChIKeyVLLRPKFDOHRMPJ-UHFFFAOYSA-N
MW193.21 g/mol
LogP2.49
Rot. Bonds1

About 4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine

4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 118697089) has the molecular formula C9H14F3N and a molecular weight of 193.21 g/mol. Its IUPAC name is 4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine
PubChem CID118697089
Molecular FormulaC9H14F3N
Molecular Weight193.21 g/mol
Exact Mass193.11
IUPAC Name4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)C1=CC(C(F)(F)F)NCC1
InChIInChI=1S/C9H14F3N/c1-6(2)7-3-4-13-8(5-7)9(10,11)12/h5-6,8,13H,3-4H2,1-2H3
InChIKeyVLLRPKFDOHRMPJ-UHFFFAOYSA-N
XLogP2.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine (CID 118697089) is 4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine is CC(C)C1=CC(C(F)(F)F)NCC1.
What is the InChIKey of 4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is VLLRPKFDOHRMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N/c1-6(2)7-3-4-13-8(5-7)9(10,11)12/h5-6,8,13H,3-4H2,1-2H3.
What are the key properties of 4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine?
4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 193.21 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 118697089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).