3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine

C11H15F2NO — CID 157032682

IUPAC3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine
SMILESC=C(/C=C\C(=C)C1CNCC1(F)F)OC
InChIInChI=1S/C11H15F2NO/c1-8(4-5-9(2)15-3)10-6-14-7-11(10,12)13/h4-5,10,14H,1-2,6-7H2,3H3/b5-4-
InChIKeyCMIHUBCLXIAWQY-PLNGDYQASA-N
MW215.24 g/mol
LogP2.11
Rot. Bonds4

About 3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine

3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine (PubChem CID 157032682) has the molecular formula C11H15F2NO and a molecular weight of 215.24 g/mol. Its IUPAC name is 3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine
PubChem CID157032682
Molecular FormulaC11H15F2NO
Molecular Weight215.24 g/mol
Exact Mass215.11
IUPAC Name3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine
SMILESC=C(/C=C\C(=C)C1CNCC1(F)F)OC
InChIInChI=1S/C11H15F2NO/c1-8(4-5-9(2)15-3)10-6-14-7-11(10,12)13/h4-5,10,14H,1-2,6-7H2,3H3/b5-4-
InChIKeyCMIHUBCLXIAWQY-PLNGDYQASA-N
XLogP2.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[6-methyl-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
CID 147370109
3-[1,1-Difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine
CID 147680800
3-(5-Methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine
CID 129210426
3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]pyrrolidine
CID 129210430
(3Z)-2-methoxyhexa-1,3-diene;3-[(E)-prop-1-enyl]pyrrolidine
CID 142933399
3-[(3E,5Z)-7-methoxyocta-3,5-dien-4-yl]pyrrolidine
CID 154930709

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine?
The IUPAC name of 3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine (CID 157032682) is 3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine.
What is the SMILES notation for 3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine?
The canonical SMILES for 3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine is C=C(/C=C\C(=C)C1CNCC1(F)F)OC.
What is the InChIKey of 3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine?
The InChIKey is CMIHUBCLXIAWQY-PLNGDYQASA-N. The full InChI is InChI=1S/C11H15F2NO/c1-8(4-5-9(2)15-3)10-6-14-7-11(10,12)13/h4-5,10,14H,1-2,6-7H2,3H3/b5-4-.
What are the key properties of 3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine?
3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine has a molecular weight of 215.24 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine is sourced from PubChem (CID 157032682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).