6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine

C12H13ClFN — CID 123581470

IUPAC6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine
SMILESCC1=C(C2=CC(Cl)=C(F)CC2)N=CCC1
InChIInChI=1S/C12H13ClFN/c1-8-3-2-6-15-12(8)9-4-5-11(14)10(13)7-9/h6-7H,2-5H2,1H3
InChIKeyMZJZLQPHIRAATO-UHFFFAOYSA-N
MW225.69 g/mol
LogP4.27
Rot. Bonds1

About 6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine

6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine (PubChem CID 123581470) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine
PubChem CID123581470
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine
SMILESCC1=C(C2=CC(Cl)=C(F)CC2)N=CCC1
InChIInChI=1S/C12H13ClFN/c1-8-3-2-6-15-12(8)9-4-5-11(14)10(13)7-9/h6-7H,2-5H2,1H3
InChIKeyMZJZLQPHIRAATO-UHFFFAOYSA-N
XLogP4.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-Fluoro-4-propyl-6,7-dihydroquinoline
CID 123389573
(5Z,6E)-6-ethylidene-5-prop-2-enylidene-3,4-dihydropyridine
CID 89200020
3,4,6,7-Tetrahydroquinoline
CID 91192800
(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-3,4-dihydropyridine
CID 117906908
6-Cyclohexa-1,3-dien-1-yl-3,4-dihydropyridine
CID 123137253
9-methyl-4,6-dihydro-3H-cyclohepta[b]pyridine
CID 132158435
ethane;(5Z,6E)-6-ethylidene-5-(2-methylprop-2-enylidene)-3,4-dihydropyridine
CID 143256515
ethane;(6E)-5-methylidene-6-(2-methylprop-2-enylidene)-3,4-dihydropyridine
CID 143256801
(5Z,6E)-6-(2-chloropropylidene)-5-ethylidene-3,4-dihydropyridine
CID 166940445
(5Z)-6-ethylidene-5-(2-methylprop-2-enylidene)-3,4-dihydropyridine
CID 143256516
(6E)-5-methylidene-6-(2-methylprop-2-enylidene)-3,4-dihydropyridine
CID 143256802
5-Methyl-3,4,6,7-tetrahydroquinoline
CID 143900748

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine?
The IUPAC name of 6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine (CID 123581470) is 6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine.
What is the SMILES notation for 6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine?
The canonical SMILES for 6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine is CC1=C(C2=CC(Cl)=C(F)CC2)N=CCC1.
What is the InChIKey of 6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine?
The InChIKey is MZJZLQPHIRAATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-8-3-2-6-15-12(8)9-4-5-11(14)10(13)7-9/h6-7H,2-5H2,1H3.
What are the key properties of 6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine?
6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine has a molecular weight of 225.69 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-3,4-dihydropyridine is sourced from PubChem (CID 123581470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).