2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde

C12H11ClFNO3 — CID 174623023

IUPAC2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1(C(=O)Cc2ccc(Cl)c(F)c2)NCCO1
InChIInChI=1S/C12H11ClFNO3/c13-9-2-1-8(5-10(9)14)6-11(17)12(7-16)15-3-4-18-12/h1-2,5,7,15H,3-4,6H2
InChIKeyNCOBEFPCKLAQEV-UHFFFAOYSA-N
MW271.67 g/mol
LogP1.11
Rot. Bonds4

About 2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde

2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174623023) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.67 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde
PubChem CID174623023
Molecular FormulaC12H11ClFNO3
Molecular Weight271.67 g/mol
Exact Mass271.04
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1(C(=O)Cc2ccc(Cl)c(F)c2)NCCO1
InChIInChI=1S/C12H11ClFNO3/c13-9-2-1-8(5-10(9)14)6-11(17)12(7-16)15-3-4-18-12/h1-2,5,7,15H,3-4,6H2
InChIKeyNCOBEFPCKLAQEV-UHFFFAOYSA-N
XLogP1.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde (CID 174623023) is 2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde is O=CC1(C(=O)Cc2ccc(Cl)c(F)c2)NCCO1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is NCOBEFPCKLAQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c13-9-2-1-8(5-10(9)14)6-11(17)12(7-16)15-3-4-18-12/h1-2,5,7,15H,3-4,6H2.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde?
2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 271.67 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174623023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).