5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine

C15H18BrF2NO — CID 134300052

IUPAC5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine
SMILESC=C(OCC)C(CC1CC1C(F)F)c1ccc(Br)cn1
InChIInChI=1S/C15H18BrF2NO/c1-3-20-9(2)12(6-10-7-13(10)15(17)18)14-5-4-11(16)8-19-14/h4-5,8,10,12-13,15H,2-3,6-7H2,1H3
InChIKeyORJCCPQBQMUAMH-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.77
Rot. Bonds7

About 5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine

5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine (PubChem CID 134300052) has the molecular formula C15H18BrF2NO and a molecular weight of 346.22 g/mol. Its IUPAC name is 5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine
PubChem CID134300052
Molecular FormulaC15H18BrF2NO
Molecular Weight346.22 g/mol
Exact Mass345.05
IUPAC Name5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine
SMILESC=C(OCC)C(CC1CC1C(F)F)c1ccc(Br)cn1
InChIInChI=1S/C15H18BrF2NO/c1-3-20-9(2)12(6-10-7-13(10)15(17)18)14-5-4-11(16)8-19-14/h4-5,8,10,12-13,15H,2-3,6-7H2,1H3
InChIKeyORJCCPQBQMUAMH-UHFFFAOYSA-N
XLogP4.77
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine?
The IUPAC name of 5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine (CID 134300052) is 5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine.
What is the SMILES notation for 5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine?
The canonical SMILES for 5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine is C=C(OCC)C(CC1CC1C(F)F)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine?
The InChIKey is ORJCCPQBQMUAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO/c1-3-20-9(2)12(6-10-7-13(10)15(17)18)14-5-4-11(16)8-19-14/h4-5,8,10,12-13,15H,2-3,6-7H2,1H3.
What are the key properties of 5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine?
5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine has a molecular weight of 346.22 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-[2-(difluoromethyl)cyclopropyl]-3-ethoxybut-3-en-2-yl]pyridine is sourced from PubChem (CID 134300052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).