3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine

C18H28FN — CID 134591601

IUPAC3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine
SMILESCCC1=CCCC(C2CCN(C3(C)CCC3)C2)C(F)=C1
InChIInChI=1S/C18H28FN/c1-3-14-6-4-7-16(17(19)12-14)15-8-11-20(13-15)18(2)9-5-10-18/h6,12,15-16H,3-5,7-11,13H2,1-2H3
InChIKeyNBKQOHZDCNTPRM-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.85
Rot. Bonds3

About 3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine

3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine (PubChem CID 134591601) has the molecular formula C18H28FN and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine.

Molecular Properties

Compound Name3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine
PubChem CID134591601
Molecular FormulaC18H28FN
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine
SMILESCCC1=CCCC(C2CCN(C3(C)CCC3)C2)C(F)=C1
InChIInChI=1S/C18H28FN/c1-3-14-6-4-7-16(17(19)12-14)15-8-11-20(13-15)18(2)9-5-10-18/h6,12,15-16H,3-5,7-11,13H2,1-2H3
InChIKeyNBKQOHZDCNTPRM-UHFFFAOYSA-N
XLogP4.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-Fluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,2-dimethylpyrrolidine
CID 134386445
1-(5,5-Difluorohexan-3-yl)-3-(4-fluorocyclohexa-1,3-dien-1-yl)pyrrolidine;ethane
CID 144148501
2-[(4Z)-6-fluoro-2-methyl-3-methylidenehepta-4,6-dienyl]-1-propan-2-ylpyrrolidine
CID 145351260
1-[(3-Fluoro-7-methyl-1-bicyclo[4.1.1]octa-3,5-dienyl)methyl]-2-methylpyrrolidine
CID 164000584
2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine
CID 166651561
(4E,5E)-4-ethylidene-5-(1-fluoroethylidene)-1,2-dimethyl-2-[(3E)-3-methylhexa-3,5-dien-2-yl]pyrrolidine
CID 166796398
(4E)-4-ethylidene-5-(1-fluoroethylidene)-1,2-dimethyl-2-[(3E)-3-methylhexa-3,5-dien-2-yl]pyrrolidine
CID 174090454
(3R)-1-tert-butyl-3-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]pyrrolidine
CID 142948092
1-(5,5-Difluorohexan-3-yl)-3-(4-fluorocyclohexa-1,3-dien-1-yl)pyrrolidine
CID 144148502
5-Methyl-2-(3-methylbut-3-enylidene)-5-azaspiro[3.4]octane
CID 123966168
(3S,4R)-3-cyclohepta-1,3,5-trien-1-yl-4-propan-2-yl-1-propylpyrrolidine
CID 132036710
2,2-dimethyl-1-[3-methyl-5-[(1Z,3Z,7E)-7-methylcycloocta-1,3,7-trien-1-yl]nona-7,8-dienyl]pyrrolidine
CID 142120798

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine?
The IUPAC name of 3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine (CID 134591601) is 3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine.
What is the SMILES notation for 3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine?
The canonical SMILES for 3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine is CCC1=CCCC(C2CCN(C3(C)CCC3)C2)C(F)=C1.
What is the InChIKey of 3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine?
The InChIKey is NBKQOHZDCNTPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN/c1-3-14-6-4-7-16(17(19)12-14)15-8-11-20(13-15)18(2)9-5-10-18/h6,12,15-16H,3-5,7-11,13H2,1-2H3.
What are the key properties of 3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine?
3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine has a molecular weight of 277.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-fluorocyclohepta-2,4-dien-1-yl)-1-(1-methylcyclobutyl)pyrrolidine is sourced from PubChem (CID 134591601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).