3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine

C12H17F4N — CID 166698514

IUPAC3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine
SMILESC=C(/C=C/CN1CC(F)(F)C(F)(F)C1)C(C)C
InChIInChI=1S/C12H17F4N/c1-9(2)10(3)5-4-6-17-7-11(13,14)12(15,16)8-17/h4-5,9H,3,6-8H2,1-2H3/b5-4+
InChIKeyOOEJXPMCZZONDC-SNAWJCMRSA-N
MW251.27 g/mol
LogP3.34
Rot. Bonds4

About 3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine

3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine (PubChem CID 166698514) has the molecular formula C12H17F4N and a molecular weight of 251.27 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine.

Molecular Properties

Compound Name3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine
PubChem CID166698514
Molecular FormulaC12H17F4N
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Name3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine
SMILESC=C(/C=C/CN1CC(F)(F)C(F)(F)C1)C(C)C
InChIInChI=1S/C12H17F4N/c1-9(2)10(3)5-4-6-17-7-11(13,14)12(15,16)8-17/h4-5,9H,3,6-8H2,1-2H3/b5-4+
InChIKeyOOEJXPMCZZONDC-SNAWJCMRSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-(1-fluoro-3-methylbut-2-enylidene)-1-methyl-4-methylidenepyrrolidine
CID 121388651
(3Z,5E)-N-methyl-2-methylidene-5-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)hepta-3,5-dien-1-amine
CID 130242890
1-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]pyrrolidine
CID 134549535
3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine
CID 138519067
(2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine
CID 138526940
3,3-Difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
CID 139317773
1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine
CID 139317991
N,N-dimethyl-1-[2-methyl-4-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]methanamine
CID 139541211
3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine
CID 142482447
2-Methyl-1-[[4-methyl-2,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine
CID 142809291
(3Z,6Z)-3-(1,1-difluoroethyl)-1,8-dimethylcycloocta-1,3,6-triene;1-methyl-3-methylidenepyrrolidine
CID 144000470
3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-methylpyrrolidine
CID 144301362

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine?
The IUPAC name of 3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine (CID 166698514) is 3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine.
What is the SMILES notation for 3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine?
The canonical SMILES for 3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine is C=C(/C=C/CN1CC(F)(F)C(F)(F)C1)C(C)C.
What is the InChIKey of 3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine?
The InChIKey is OOEJXPMCZZONDC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17F4N/c1-9(2)10(3)5-4-6-17-7-11(13,14)12(15,16)8-17/h4-5,9H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of 3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine?
3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine has a molecular weight of 251.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoro-1-[(E)-5-methyl-4-methylidenehex-2-enyl]pyrrolidine is sourced from PubChem (CID 166698514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).