1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine

C16H24F3NO2 — CID 143865873

IUPAC1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine
SMILESCOC1CC=C(CCCN2CCCC2)C=C1OC(F)C(F)F
InChIInChI=1S/C16H24F3NO2/c1-21-13-7-6-12(5-4-10-20-8-2-3-9-20)11-14(13)22-16(19)15(17)18/h6,11,13,15-16H,2-5,7-10H2,1H3
InChIKeyGZLNAXKYMYQFSJ-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.67
Rot. Bonds8

About 1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine

1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine (PubChem CID 143865873) has the molecular formula C16H24F3NO2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine
PubChem CID143865873
Molecular FormulaC16H24F3NO2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine
SMILESCOC1CC=C(CCCN2CCCC2)C=C1OC(F)C(F)F
InChIInChI=1S/C16H24F3NO2/c1-21-13-7-6-12(5-4-10-20-8-2-3-9-20)11-14(13)22-16(19)15(17)18/h6,11,13,15-16H,2-5,7-10H2,1H3
InChIKeyGZLNAXKYMYQFSJ-UHFFFAOYSA-N
XLogP3.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(Z)-4-[(E)-[(3Z)-3-(fluoromethylidene)-1,4-dioxan-2-ylidene]methyl]hex-4-enyl]pyrrolidine
CID 144839997
1-[(E,6E)-6-(1,4-dioxan-2-ylidene)-4-ethylhex-4-enyl]pyrrolidine
CID 88234278
1-[3-(2,3,4a,5-Tetrahydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine
CID 91256654
1-[(Z)-4-[(E)-(3-methylidene-1,4-dioxan-2-ylidene)methyl]hex-4-enyl]pyrrolidine
CID 129295807
1-[3-(3,9a-dihydro-2H-cyclohepta[b][1,4]dioxin-7-yl)propyl]pyrrolidine
CID 129295823
1-[(E,6E)-6-(1,4-dioxan-2-ylidene)-4-methylhex-4-enyl]pyrrolidine
CID 132152356
1-[(Z,6E)-6-(1,4-dioxan-2-ylidene)-4-ethenylhex-4-enyl]pyrrolidine
CID 135225329
1-[(E)-6,7-dimethoxy-4-methylidenenon-5-enyl]pyrrolidine
CID 135225581
1-[3-(3,8-dihydro-2H-cyclohepta[b][1,4]dioxin-6-yl)propyl]pyrrolidine
CID 143934864

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine?
The IUPAC name of 1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine (CID 143865873) is 1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine is COC1CC=C(CCCN2CCCC2)C=C1OC(F)C(F)F.
What is the InChIKey of 1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine?
The InChIKey is GZLNAXKYMYQFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO2/c1-21-13-7-6-12(5-4-10-20-8-2-3-9-20)11-14(13)22-16(19)15(17)18/h6,11,13,15-16H,2-5,7-10H2,1H3.
What are the key properties of 1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine?
1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine has a molecular weight of 319.37 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methoxy-5-(1,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine is sourced from PubChem (CID 143865873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).