2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine

C17H22F3N — CID 162574696

IUPAC2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine
SMILESC=C(/C(F)=C\C)N1CCCC1C1=CC=C(C(C)(F)F)CC1
InChIInChI=1S/C17H22F3N/c1-4-15(18)12(2)21-11-5-6-16(21)13-7-9-14(10-8-13)17(3,19)20/h4,7,9,16H,2,5-6,8,10-11H2,1,3H3/b15-4+
InChIKeyOCGRKOLLKRBTBT-SYZQJQIISA-N
MW297.36 g/mol
LogP5.14
Rot. Bonds4

About 2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine

2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine (PubChem CID 162574696) has the molecular formula C17H22F3N and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine
PubChem CID162574696
Molecular FormulaC17H22F3N
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine
SMILESC=C(/C(F)=C\C)N1CCCC1C1=CC=C(C(C)(F)F)CC1
InChIInChI=1S/C17H22F3N/c1-4-15(18)12(2)21-11-5-6-16(21)13-7-9-14(10-8-13)17(3,19)20/h4,7,9,16H,2,5-6,8,10-11H2,1,3H3/b15-4+
InChIKeyOCGRKOLLKRBTBT-SYZQJQIISA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.36
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine?
The IUPAC name of 2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine (CID 162574696) is 2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine is C=C(/C(F)=C\C)N1CCCC1C1=CC=C(C(C)(F)F)CC1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine?
The InChIKey is OCGRKOLLKRBTBT-SYZQJQIISA-N. The full InChI is InChI=1S/C17H22F3N/c1-4-15(18)12(2)21-11-5-6-16(21)13-7-9-14(10-8-13)17(3,19)20/h4,7,9,16H,2,5-6,8,10-11H2,1,3H3/b15-4+.
What are the key properties of 2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine?
2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine has a molecular weight of 297.36 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-1-[(3E)-3-fluoropenta-1,3-dien-2-yl]pyrrolidine is sourced from PubChem (CID 162574696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).