1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine

C12H17F2N — CID 142422852

IUPAC1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine
SMILESC=C/C(F)=C(/F)C(=C)N1CC(C)C(C)C1
InChIInChI=1S/C12H17F2N/c1-5-11(13)12(14)10(4)15-6-8(2)9(3)7-15/h5,8-9H,1,4,6-7H2,2-3H3/b12-11-
InChIKeyFFOUQIRJRSJFIX-QXMHVHEDSA-N
MW213.27 g/mol
LogP3.42
Rot. Bonds3

About 1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine

1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine (PubChem CID 142422852) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine.

Molecular Properties

Compound Name1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine
PubChem CID142422852
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine
SMILESC=C/C(F)=C(/F)C(=C)N1CC(C)C(C)C1
InChIInChI=1S/C12H17F2N/c1-5-11(13)12(14)10(4)15-6-8(2)9(3)7-15/h5,8-9H,1,4,6-7H2,2-3H3/b12-11-
InChIKeyFFOUQIRJRSJFIX-QXMHVHEDSA-N
XLogP3.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5E)-6-fluoroocta-1,3,5-trien-4-yl]-3-methylpyrrolidine
CID 132150725
1-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142421995
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142422467
1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142422627
1-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]pyrrolidine
CID 156099662
(3S)-1-[(3E)-5-fluoropenta-1,3-dien-2-yl]-3-methylpyrrolidine
CID 171516682
(2E)-N,N-dimethyl-4-[(3R)-3-methylpyrrolidin-1-yl]penta-2,4-dien-1-amine
CID 132152338
1-(Cyclooctatetraenyl)-3-methylpyrrolidine;methane
CID 142041380
1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
CID 142422623
1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine;ethane
CID 142422851
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylpyrrolidine
CID 143614014
(2E)-4-(3-methylpyrrolidin-1-yl)-N,N-dipropylpenta-2,4-dien-1-amine
CID 174363188

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine?
The IUPAC name of 1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine (CID 142422852) is 1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine.
What is the SMILES notation for 1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine?
The canonical SMILES for 1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine is C=C/C(F)=C(/F)C(=C)N1CC(C)C(C)C1.
What is the InChIKey of 1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine?
The InChIKey is FFOUQIRJRSJFIX-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H17F2N/c1-5-11(13)12(14)10(4)15-6-8(2)9(3)7-15/h5,8-9H,1,4,6-7H2,2-3H3/b12-11-.
What are the key properties of 1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine?
1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine has a molecular weight of 213.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3,4-difluorohexa-1,3,5-trien-2-yl]-3,4-dimethylpyrrolidine is sourced from PubChem (CID 142422852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).