(2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde

C9H7FO2 — CID 24787228

IUPAC(2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde
SMILESO=C[C@@H]1O[C@H]1c1ccc(F)cc1
InChIInChI=1S/C9H7FO2/c10-7-3-1-6(2-4-7)9-8(5-11)12-9/h1-5,8-9H/t8-,9-/m0/s1
InChIKeyPJOZAAKNOHJIPB-IUCAKERBSA-N
MW166.15 g/mol
LogP1.46
Rot. Bonds2

About (2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde

(2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde (PubChem CID 24787228) has the molecular formula C9H7FO2 and a molecular weight of 166.15 g/mol. Its IUPAC name is (2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde
PubChem CID24787228
Molecular FormulaC9H7FO2
Molecular Weight166.15 g/mol
Exact Mass166.04
IUPAC Name(2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde
SMILESO=C[C@@H]1O[C@H]1c1ccc(F)cc1
InChIInChI=1S/C9H7FO2/c10-7-3-1-6(2-4-7)9-8(5-11)12-9/h1-5,8-9H/t8-,9-/m0/s1
InChIKeyPJOZAAKNOHJIPB-IUCAKERBSA-N
XLogP1.46
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 8469
CID 8469
CID 86834
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CID 162531
CID 162531
CID 146578
CID 146578
CID 568892
CID 568892
CID 11116387
CID 11116387
CID 12321596
CID 12321596
CID 12728521
CID 12728521
CID 146624
CID 146624
CID 11789773
CID 11789773
CID 13111189
CID 13111189
CID 304176
CID 304176

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde?
The IUPAC name of (2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde (CID 24787228) is (2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde?
The canonical SMILES for (2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde is O=C[C@@H]1O[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde?
The InChIKey is PJOZAAKNOHJIPB-IUCAKERBSA-N. The full InChI is InChI=1S/C9H7FO2/c10-7-3-1-6(2-4-7)9-8(5-11)12-9/h1-5,8-9H/t8-,9-/m0/s1.
What are the key properties of (2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde?
(2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde has a molecular weight of 166.15 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-fluorophenyl)oxirane-2-carbaldehyde is sourced from PubChem (CID 24787228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).