5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine

C18H22F3N — CID 123280534

IUPAC5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine
SMILESCC1=NC=C(C(C)C2=C(C)C(C)C(C(F)(F)F)=CC=C2)CC1
InChIInChI=1S/C18H22F3N/c1-11-8-9-15(10-22-11)14(4)16-6-5-7-17(18(19,20)21)13(3)12(16)2/h5-7,10,13-14H,8-9H2,1-4H3
InChIKeyGBCRJRKQAJSZRJ-UHFFFAOYSA-N
MW309.38 g/mol
LogP5.77
Rot. Bonds2

About 5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine

5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine (PubChem CID 123280534) has the molecular formula C18H22F3N and a molecular weight of 309.38 g/mol. Its IUPAC name is 5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine.

Molecular Properties

Compound Name5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine
PubChem CID123280534
Molecular FormulaC18H22F3N
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine
SMILESCC1=NC=C(C(C)C2=C(C)C(C)C(C(F)(F)F)=CC=C2)CC1
InChIInChI=1S/C18H22F3N/c1-11-8-9-15(10-22-11)14(4)16-6-5-7-17(18(19,20)21)13(3)12(16)2/h5-7,10,13-14H,8-9H2,1-4H3
InChIKeyGBCRJRKQAJSZRJ-UHFFFAOYSA-N
XLogP5.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.38
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4,6-Difluorocyclohexa-1,3-dien-1-yl)-4-methyl-3,4-dihydropyridine
CID 71069156
N-[(E,3S)-2-ethenyl-3-ethylhept-1-enyl]-1,1,1-trifluorohexan-2-imine
CID 121405211
3-methyl-N-[(1E,3Z)-3-methyl-2-(1,1,2-trifluoroethyl)penta-1,3-dienyl]hexan-2-imine
CID 123544900
2-butyl-3-ethyl-6-fluoro-3H-azepine
CID 123565806
N-ethenyl-1-[4-(trifluoromethyl)cyclohexen-1-yl]prop-2-en-1-imine
CID 123848729
4-methyl-7-[4-(trifluoromethyl)cyclohexen-1-yl]-4H-azepine
CID 123985591
(Z)-N-[(1Z)-buta-1,3-dienyl]-3,6,7-trimethylidene-9-(4,4,5,5-tetrafluoro-2-methylcyclohexen-1-yl)non-8-en-2-imine
CID 139563424
(3E,5E,7E)-2-[(Z)-3-butyl-2-propylhept-1-enyl]-6-ethyl-7-fluoroazocine
CID 142120902
1-(3-Fluoroprop-1-en-2-yl)cyclohexa-1,3-diene;2-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydropyridine
CID 144809524
9-Fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline
CID 156544819
3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium
CID 162546686
(6E,7E)-N-ethenyl-3-ethyl-2-fluoro-8-(2-fluoropropan-2-yl)-2-methyl-6-propylidenedeca-7,9-dien-5-imine
CID 166651414

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine?
The IUPAC name of 5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine (CID 123280534) is 5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine.
What is the SMILES notation for 5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine?
The canonical SMILES for 5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine is CC1=NC=C(C(C)C2=C(C)C(C)C(C(F)(F)F)=CC=C2)CC1.
What is the InChIKey of 5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine?
The InChIKey is GBCRJRKQAJSZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N/c1-11-8-9-15(10-22-11)14(4)16-6-5-7-17(18(19,20)21)13(3)12(16)2/h5-7,10,13-14H,8-9H2,1-4H3.
What are the key properties of 5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine?
5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine has a molecular weight of 309.38 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,3-dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine is sourced from PubChem (CID 123280534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).