2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine

C17H13BrFNO2 — CID 166515523

IUPAC2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine
SMILESCc1c(Br)cccc1/C=C(\F)c1ccc(C2OC=CO2)cn1
InChIInChI=1S/C17H13BrFNO2/c1-11-12(3-2-4-14(11)18)9-15(19)16-6-5-13(10-20-16)17-21-7-8-22-17/h2-10,17H,1H3/b15-9-
InChIKeyXBZDQNIGFIXOEI-DHDCSXOGSA-N
MW362.20 g/mol
LogP5.14
Rot. Bonds3

About 2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine

2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine (PubChem CID 166515523) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is 2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine.

Molecular Properties

Compound Name2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine
PubChem CID166515523
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Name2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine
SMILESCc1c(Br)cccc1/C=C(\F)c1ccc(C2OC=CO2)cn1
InChIInChI=1S/C17H13BrFNO2/c1-11-12(3-2-4-14(11)18)9-15(19)16-6-5-13(10-20-16)17-21-7-8-22-17/h2-10,17H,1H3/b15-9-
InChIKeyXBZDQNIGFIXOEI-DHDCSXOGSA-N
XLogP5.14
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.20
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine?
The IUPAC name of 2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine (CID 166515523) is 2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine.
What is the SMILES notation for 2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine?
The canonical SMILES for 2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine is Cc1c(Br)cccc1/C=C(\F)c1ccc(C2OC=CO2)cn1.
What is the InChIKey of 2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine?
The InChIKey is XBZDQNIGFIXOEI-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-11-12(3-2-4-14(11)18)9-15(19)16-6-5-13(10-20-16)17-21-7-8-22-17/h2-10,17H,1H3/b15-9-.
What are the key properties of 2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine?
2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine has a molecular weight of 362.20 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-5-(1,3-dioxol-2-yl)pyridine is sourced from PubChem (CID 166515523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).