2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde

C9H5ClF3NO2 — CID 15067184

IUPAC2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde
SMILESNc1c(Cl)cc(C(=O)C=O)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2/c10-6-2-4(7(16)3-15)1-5(8(6)14)9(11,12)13/h1-3H,14H2
InChIKeyLJRRBZNKIZPZFI-UHFFFAOYSA-N
MW251.59 g/mol
LogP2.32
Rot. Bonds2

About 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde

2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde (PubChem CID 15067184) has the molecular formula C9H5ClF3NO2 and a molecular weight of 251.59 g/mol. Its IUPAC name is 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde
PubChem CID15067184
Molecular FormulaC9H5ClF3NO2
Molecular Weight251.59 g/mol
Exact Mass251.00
IUPAC Name2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde
SMILESNc1c(Cl)cc(C(=O)C=O)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2/c10-6-2-4(7(16)3-15)1-5(8(6)14)9(11,12)13/h1-3H,14H2
InChIKeyLJRRBZNKIZPZFI-UHFFFAOYSA-N
XLogP2.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde (CID 15067184) is 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde is Nc1c(Cl)cc(C(=O)C=O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde?
The InChIKey is LJRRBZNKIZPZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO2/c10-6-2-4(7(16)3-15)1-5(8(6)14)9(11,12)13/h1-3H,14H2.
What are the key properties of 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde?
2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde has a molecular weight of 251.59 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde is sourced from PubChem (CID 15067184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).