2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine

C13H16FN — CID 163919749

IUPAC2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine
SMILESCC1=CC=CNC1C1C=CC(F)=C(C)C1
InChIInChI=1S/C13H16FN/c1-9-4-3-7-15-13(9)11-5-6-12(14)10(2)8-11/h3-7,11,13,15H,8H2,1-2H3
InChIKeyQZJYSTMBIULCAE-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.24
Rot. Bonds1

About 2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine

2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine (PubChem CID 163919749) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine.

Molecular Properties

Compound Name2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine
PubChem CID163919749
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine
SMILESCC1=CC=CNC1C1C=CC(F)=C(C)C1
InChIInChI=1S/C13H16FN/c1-9-4-3-7-15-13(9)11-5-6-12(14)10(2)8-11/h3-7,11,13,15H,8H2,1-2H3
InChIKeyQZJYSTMBIULCAE-UHFFFAOYSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine?
The IUPAC name of 2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine (CID 163919749) is 2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine.
What is the SMILES notation for 2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine?
The canonical SMILES for 2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine is CC1=CC=CNC1C1C=CC(F)=C(C)C1.
What is the InChIKey of 2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine?
The InChIKey is QZJYSTMBIULCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-9-4-3-7-15-13(9)11-5-6-12(14)10(2)8-11/h3-7,11,13,15H,8H2,1-2H3.
What are the key properties of 2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine?
2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine has a molecular weight of 205.28 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-5-methylcyclohexa-2,4-dien-1-yl)-3-methyl-1,2-dihydropyridine is sourced from PubChem (CID 163919749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).