2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine

C13H17BrFNO — CID 145138555

IUPAC2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine
SMILESC=C(F)C1=C(C(=C)Br)CCOC1C1CCCN1
InChIInChI=1S/C13H17BrFNO/c1-8(14)10-5-7-17-13(12(10)9(2)15)11-4-3-6-16-11/h11,13,16H,1-7H2
InChIKeyWAOAPSNNCGRABQ-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.22
Rot. Bonds3

About 2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine

2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine (PubChem CID 145138555) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine.

Molecular Properties

Compound Name2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine
PubChem CID145138555
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine
SMILESC=C(F)C1=C(C(=C)Br)CCOC1C1CCCN1
InChIInChI=1S/C13H17BrFNO/c1-8(14)10-5-7-17-13(12(10)9(2)15)11-4-3-6-16-11/h11,13,16H,1-7H2
InChIKeyWAOAPSNNCGRABQ-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine
CID 145138576
2-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine
CID 145138513

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine?
The IUPAC name of 2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine (CID 145138555) is 2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine.
What is the SMILES notation for 2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine?
The canonical SMILES for 2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine is C=C(F)C1=C(C(=C)Br)CCOC1C1CCCN1.
What is the InChIKey of 2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine?
The InChIKey is WAOAPSNNCGRABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-8(14)10-5-7-17-13(12(10)9(2)15)11-4-3-6-16-11/h11,13,16H,1-7H2.
What are the key properties of 2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine?
2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine has a molecular weight of 302.19 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromoethenyl)-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine is sourced from PubChem (CID 145138555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).