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

C12H16FN — CID 144727290

IUPAC3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine
SMILESC=CCC(F)(C=C)C1C=NC(C)=CC1
InChIInChI=1S/C12H16FN/c1-4-8-12(13,5-2)11-7-6-10(3)14-9-11/h4-6,9,11H,1-2,7-8H2,3H3
InChIKeyAMSAWXUCCWZGJE-UHFFFAOYSA-N
MW193.26 g/mol
LogP3.45
Rot. Bonds4

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

3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine (PubChem CID 144727290) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is 3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine.

Molecular Properties

Compound Name3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine
PubChem CID144727290
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine
SMILESC=CCC(F)(C=C)C1C=NC(C)=CC1
InChIInChI=1S/C12H16FN/c1-4-8-12(13,5-2)11-7-6-10(3)14-9-11/h4-6,9,11H,1-2,7-8H2,3H3
InChIKeyAMSAWXUCCWZGJE-UHFFFAOYSA-N
XLogP3.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine
CID 123254628
4-Tert-butyl-6-(2,4-difluorocyclohex-2-en-1-yl)-3,4-dihydropyridine
CID 143668305
4-Ethyl-6-methyl-3,4-dihydropyridine
CID 57076451
5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole
CID 58164963
5-[(4-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152617
5-(2-methylpentan-3-yl)-3H-pyrrole
CID 89727930
6-[(Z)-but-1-enyl]-4-ethyl-3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-3,4-dihydropyridine
CID 118616845
6-Methyl-4-(3-methylidenepent-4-enyl)-3,4-dihydropyridine
CID 123172598
N-(4-ethyl-2-methylcyclohexa-1,5-dien-1-yl)butan-1-imine
CID 124013525
6-Tert-butyl-3-propan-2-yl-3,4-dihydropyridine
CID 129103745
(Z)-4,5,6-trimethyl-N-pent-1-en-2-ylhept-2-en-1-imine
CID 139406246
6-Tert-butyl-3-propan-2-yl-3,4-dihydropyridine;ethane
CID 143574724

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine?
The IUPAC name of 3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine (CID 144727290) is 3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine.
What is the SMILES notation for 3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine?
The canonical SMILES for 3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine is C=CCC(F)(C=C)C1C=NC(C)=CC1.
What is the InChIKey of 3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine?
The InChIKey is AMSAWXUCCWZGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN/c1-4-8-12(13,5-2)11-7-6-10(3)14-9-11/h4-6,9,11H,1-2,7-8H2,3H3.
What are the key properties of 3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine?
3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine has a molecular weight of 193.26 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine is sourced from PubChem (CID 144727290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).