4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde

C8H5ClF3NO — CID 13020473

IUPAC4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde
SMILESNc1c(Cl)cc(C=O)cc1C(F)(F)F
InChIInChI=1S/C8H5ClF3NO/c9-6-2-4(3-14)1-5(7(6)13)8(10,11)12/h1-3H,13H2
InChIKeyIASKDXYOOLBEFF-UHFFFAOYSA-N
MW223.58 g/mol
LogP2.75
Rot. Bonds1

About 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde

4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde (PubChem CID 13020473) has the molecular formula C8H5ClF3NO and a molecular weight of 223.58 g/mol. Its IUPAC name is 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde
PubChem CID13020473
Molecular FormulaC8H5ClF3NO
Molecular Weight223.58 g/mol
Exact Mass223.00
IUPAC Name4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde
SMILESNc1c(Cl)cc(C=O)cc1C(F)(F)F
InChIInChI=1S/C8H5ClF3NO/c9-6-2-4(3-14)1-5(7(6)13)8(10,11)12/h1-3H,13H2
InChIKeyIASKDXYOOLBEFF-UHFFFAOYSA-N
XLogP2.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.58
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde (CID 13020473) is 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde is Nc1c(Cl)cc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde?
The InChIKey is IASKDXYOOLBEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO/c9-6-2-4(3-14)1-5(7(6)13)8(10,11)12/h1-3H,13H2.
What are the key properties of 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde?
4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde has a molecular weight of 223.58 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 13020473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).