3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine

C9H11F6N — CID 23233577

IUPAC3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine
SMILESCC1=C(C)CC(C(F)(F)F)(C(F)(F)F)NC1
InChIInChI=1S/C9H11F6N/c1-5-3-7(8(10,11)12,9(13,14)15)16-4-6(5)2/h16H,3-4H2,1-2H3
InChIKeyBHBZCHARBKLFKD-UHFFFAOYSA-N
MW247.18 g/mol
LogP3.18
Rot. Bonds

About 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine

3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine (PubChem CID 23233577) has the molecular formula C9H11F6N and a molecular weight of 247.18 g/mol. Its IUPAC name is 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine.

Molecular Properties

Compound Name3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine
PubChem CID23233577
Molecular FormulaC9H11F6N
Molecular Weight247.18 g/mol
Exact Mass247.08
IUPAC Name3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine
SMILESCC1=C(C)CC(C(F)(F)F)(C(F)(F)F)NC1
InChIInChI=1S/C9H11F6N/c1-5-3-7(8(10,11)12,9(13,14)15)16-4-6(5)2/h16H,3-4H2,1-2H3
InChIKeyBHBZCHARBKLFKD-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 53.18
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 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine?
The IUPAC name of 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine (CID 23233577) is 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine.
What is the SMILES notation for 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine?
The canonical SMILES for 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine is CC1=C(C)CC(C(F)(F)F)(C(F)(F)F)NC1.
What is the InChIKey of 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine?
The InChIKey is BHBZCHARBKLFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6N/c1-5-3-7(8(10,11)12,9(13,14)15)16-4-6(5)2/h16H,3-4H2,1-2H3.
What are the key properties of 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine?
3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine has a molecular weight of 247.18 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine is sourced from PubChem (CID 23233577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).