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

C15H10ClFO2 — CID 14698971

IUPAC(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde
SMILESO=C[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C15H10ClFO2/c16-13-4-2-1-3-12(13)14-15(9-18,19-14)10-5-7-11(17)8-6-10/h1-9,14H/t14-,15-/m0/s1
InChIKeyWFWXPCFKOUKGEC-GJZGRUSLSA-N
MW276.69 g/mol
LogP3.64
Rot. Bonds3

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

(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde (PubChem CID 14698971) has the molecular formula C15H10ClFO2 and a molecular weight of 276.69 g/mol. Its IUPAC name is (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde
PubChem CID14698971
Molecular FormulaC15H10ClFO2
Molecular Weight276.69 g/mol
Exact Mass276.04
IUPAC Name(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde
SMILESO=C[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C15H10ClFO2/c16-13-4-2-1-3-12(13)14-15(9-18,19-14)10-5-7-11(17)8-6-10/h1-9,14H/t14-,15-/m0/s1
InChIKeyWFWXPCFKOUKGEC-GJZGRUSLSA-N
XLogP3.64
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde?
The IUPAC name of (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde (CID 14698971) is (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde?
The canonical SMILES for (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde is O=C[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl.
What is the InChIKey of (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde?
The InChIKey is WFWXPCFKOUKGEC-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H10ClFO2/c16-13-4-2-1-3-12(13)14-15(9-18,19-14)10-5-7-11(17)8-6-10/h1-9,14H/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde?
(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde has a molecular weight of 276.69 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde is sourced from PubChem (CID 14698971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).