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

C8H5ClF3NO — CID 119009707

IUPAC2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde
SMILESNc1cc(C(F)(F)F)c(Cl)cc1C=O
InChIInChI=1S/C8H5ClF3NO/c9-6-1-4(3-14)7(13)2-5(6)8(10,11)12/h1-3H,13H2
InChIKeyXCYBPJTZTZGUBU-UHFFFAOYSA-N
MW223.58 g/mol
LogP2.75
Rot. Bonds1

About 2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde

2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde (PubChem CID 119009707) has the molecular formula C8H5ClF3NO and a molecular weight of 223.58 g/mol. Its IUPAC name is 2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde
PubChem CID119009707
Molecular FormulaC8H5ClF3NO
Molecular Weight223.58 g/mol
Exact Mass223.00
IUPAC Name2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde
SMILESNc1cc(C(F)(F)F)c(Cl)cc1C=O
InChIInChI=1S/C8H5ClF3NO/c9-6-1-4(3-14)7(13)2-5(6)8(10,11)12/h1-3H,13H2
InChIKeyXCYBPJTZTZGUBU-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde (CID 119009707) is 2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde is Nc1cc(C(F)(F)F)c(Cl)cc1C=O.
What is the InChIKey of 2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde?
The InChIKey is XCYBPJTZTZGUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO/c9-6-1-4(3-14)7(13)2-5(6)8(10,11)12/h1-3H,13H2.
What are the key properties of 2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde?
2-amino-5-chloro-4-(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 2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 119009707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).