2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine

C20H23F4N — CID 162550411

IUPAC2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine
SMILESC=CC(CC)(CC)C1C=C(F)C=CC1=C1C=CC(C(F)(F)F)=CN1C
InChIInChI=1S/C20H23F4N/c1-5-19(6-2,7-3)17-12-15(21)9-10-16(17)18-11-8-14(13-25(18)4)20(22,23)24/h5,8-13,17H,1,6-7H2,2-4H3
InChIKeyYOTWCODMXVSSFH-UHFFFAOYSA-N
MW353.40 g/mol
LogP6.22
Rot. Bonds4

About 2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine

2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine (PubChem CID 162550411) has the molecular formula C20H23F4N and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine
PubChem CID162550411
Molecular FormulaC20H23F4N
Molecular Weight353.40 g/mol
Exact Mass353.18
IUPAC Name2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine
SMILESC=CC(CC)(CC)C1C=C(F)C=CC1=C1C=CC(C(F)(F)F)=CN1C
InChIInChI=1S/C20H23F4N/c1-5-19(6-2,7-3)17-12-15(21)9-10-16(17)18-11-8-14(13-25(18)4)20(22,23)24/h5,8-13,17H,1,6-7H2,2-4H3
InChIKeyYOTWCODMXVSSFH-UHFFFAOYSA-N
XLogP6.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.40
LogP ≤ 56.22
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

1,2,4,4-Tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium
CID 123826438
11,11-Diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene
CID 162549812
7,7-Diethyl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162552090
7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
CID 162574829
7,7-diethyl-6-methylidene-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
CID 162590687
7-Ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162590834
7-Butyl-7-ethyl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162590886
1-Methyl-2-[6-methyl-2,4-bis(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]pyridine
CID 162592908
5-(difluoromethyl)-2-methylidene-1-[(E)-2-propan-2-ylpent-1-enyl]pyridine
CID 169245340

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine (CID 162550411) is 2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine is C=CC(CC)(CC)C1C=C(F)C=CC1=C1C=CC(C(F)(F)F)=CN1C.
What is the InChIKey of 2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine?
The InChIKey is YOTWCODMXVSSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N/c1-5-19(6-2,7-3)17-12-15(21)9-10-16(17)18-11-8-14(13-25(18)4)20(22,23)24/h5,8-13,17H,1,6-7H2,2-4H3.
What are the key properties of 2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine?
2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine has a molecular weight of 353.40 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 162550411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).