1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene

C13H15F — CID 10058353

IUPAC1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene
SMILESC=CCC[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C13H15F/c1-2-3-4-11-9-13(11)10-5-7-12(14)8-6-10/h2,5-8,11,13H,1,3-4,9H2/t11-,13+/m0/s1
InChIKeyRTSWTFJZBGTBHV-WCQYABFASA-N
MW190.26 g/mol
LogP3.90
Rot. Bonds4

About 1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene

1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene (PubChem CID 10058353) has the molecular formula C13H15F and a molecular weight of 190.26 g/mol. Its IUPAC name is 1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene
PubChem CID10058353
Molecular FormulaC13H15F
Molecular Weight190.26 g/mol
Exact Mass190.12
IUPAC Name1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene
SMILESC=CCC[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C13H15F/c1-2-3-4-11-9-13(11)10-5-7-12(14)8-6-10/h2,5-8,11,13H,1,3-4,9H2/t11-,13+/m0/s1
InChIKeyRTSWTFJZBGTBHV-WCQYABFASA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene?
The IUPAC name of 1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene (CID 10058353) is 1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene?
The canonical SMILES for 1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene is C=CCC[C@H]1C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene?
The InChIKey is RTSWTFJZBGTBHV-WCQYABFASA-N. The full InChI is InChI=1S/C13H15F/c1-2-3-4-11-9-13(11)10-5-7-12(14)8-6-10/h2,5-8,11,13H,1,3-4,9H2/t11-,13+/m0/s1.
What are the key properties of 1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene?
1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene has a molecular weight of 190.26 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-but-3-enylcyclopropyl]-4-fluorobenzene is sourced from PubChem (CID 10058353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).