2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine

C13H16FNO — CID 89261355

IUPAC2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine
SMILESC=C(OCC)[C@H]1C[C@H]1c1ccc(CF)cn1
InChIInChI=1S/C13H16FNO/c1-3-16-9(2)11-6-12(11)13-5-4-10(7-14)8-15-13/h4-5,8,11-12H,2-3,6-7H2,1H3/t11-,12-/m1/s1
InChIKeyXZGBORQGDLCNKW-VXGBXAGGSA-N
MW221.27 g/mol
LogP3.20
Rot. Bonds5

About 2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine

2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine (PubChem CID 89261355) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine
PubChem CID89261355
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine
SMILESC=C(OCC)[C@H]1C[C@H]1c1ccc(CF)cn1
InChIInChI=1S/C13H16FNO/c1-3-16-9(2)11-6-12(11)13-5-4-10(7-14)8-15-13/h4-5,8,11-12H,2-3,6-7H2,1H3/t11-,12-/m1/s1
InChIKeyXZGBORQGDLCNKW-VXGBXAGGSA-N
XLogP3.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.20
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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Related Compounds

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2-(3-Methoxypropyl)-3-methylpyridine
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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine?
The IUPAC name of 2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine (CID 89261355) is 2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine.
What is the SMILES notation for 2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine?
The canonical SMILES for 2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine is C=C(OCC)[C@H]1C[C@H]1c1ccc(CF)cn1.
What is the InChIKey of 2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine?
The InChIKey is XZGBORQGDLCNKW-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H16FNO/c1-3-16-9(2)11-6-12(11)13-5-4-10(7-14)8-15-13/h4-5,8,11-12H,2-3,6-7H2,1H3/t11-,12-/m1/s1.
What are the key properties of 2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine?
2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine has a molecular weight of 221.27 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-(1-ethoxyethenyl)cyclopropyl]-5-(fluoromethyl)pyridine is sourced from PubChem (CID 89261355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).