2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene

C16H29F2N — CID 166157712

IUPAC2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene
SMILESC/C=C(C(=C/C)\C(C)(F)F)/C1CCCN1.C=C.CC
InChIInChI=1S/C12H19F2N.C2H6.C2H4/c1-4-9(11-7-6-8-15-11)10(5-2)12(3,13)14;2*1-2/h4-5,11,15H,6-8H2,1-3H3;1-2H3;1-2H2/b9-4+,10-5+;;
InChIKeyZIKXYXRZPDAADB-ZIDMWSFOSA-N
MW273.41 g/mol
LogP5.11
Rot. Bonds3

About 2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene

2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene (PubChem CID 166157712) has the molecular formula C16H29F2N and a molecular weight of 273.41 g/mol. Its IUPAC name is 2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene.

Molecular Properties

Compound Name2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene
PubChem CID166157712
Molecular FormulaC16H29F2N
Molecular Weight273.41 g/mol
Exact Mass273.23
IUPAC Name2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene
SMILESC/C=C(C(=C/C)\C(C)(F)F)/C1CCCN1.C=C.CC
InChIInChI=1S/C12H19F2N.C2H6.C2H4/c1-4-9(11-7-6-8-15-11)10(5-2)12(3,13)14;2*1-2/h4-5,11,15H,6-8H2,1-3H3;1-2H3;1-2H2/b9-4+,10-5+;;
InChIKeyZIKXYXRZPDAADB-ZIDMWSFOSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1,1,1-trifluorodec-2-en-4-yl]cyclohexanamine
CID 11033637
N-(cyclopenta[a]inden-1-ylmethyl)-5,5,6,6,6-pentafluorohexan-3-amine
CID 88026908
2-(4-Fluorocyclohexa-1,3-dien-1-yl)pyrrolidine
CID 117997940
3-(Trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 118008135
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797
N-[(3Z,5E)-8,8,8-trifluoro-3-[(Z)-prop-1-enyl]octa-3,5-dienyl]cyclohexanamine
CID 126728484
(2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine
CID 129150659
(3E)-N-(fluoromethyl)-4-pyrrolidin-2-ylhexa-3,5-dien-3-amine
CID 130325526
(2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine
CID 132133326
2-Fluoro-5-(5-fluorocyclohexa-1,5-dien-1-yl)pyrrolidine
CID 138494351
4-methyl-N-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dienyl]cyclohept-2-en-1-amine
CID 138662155
(2R,4S)-4-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine
CID 138701382

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene?
The IUPAC name of 2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene (CID 166157712) is 2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene.
What is the SMILES notation for 2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene?
The canonical SMILES for 2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene is C/C=C(C(=C/C)\C(C)(F)F)/C1CCCN1.C=C.CC.
What is the InChIKey of 2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene?
The InChIKey is ZIKXYXRZPDAADB-ZIDMWSFOSA-N. The full InChI is InChI=1S/C12H19F2N.C2H6.C2H4/c1-4-9(11-7-6-8-15-11)10(5-2)12(3,13)14;2*1-2/h4-5,11,15H,6-8H2,1-3H3;1-2H3;1-2H2/b9-4+,10-5+;;.
What are the key properties of 2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene?
2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene has a molecular weight of 273.41 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-4-(1,1-difluoroethyl)hexa-2,4-dien-3-yl]pyrrolidine;ethane;ethene is sourced from PubChem (CID 166157712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).