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

C8H5F4NO — CID 118846166

IUPAC4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde
SMILESNc1cc(F)c(C=O)cc1C(F)(F)F
InChIInChI=1S/C8H5F4NO/c9-6-2-7(13)5(8(10,11)12)1-4(6)3-14/h1-3H,13H2
InChIKeyDTVHMVPORYLSBA-UHFFFAOYSA-N
MW207.13 g/mol
LogP2.24
Rot. Bonds1

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

4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde (PubChem CID 118846166) has the molecular formula C8H5F4NO and a molecular weight of 207.13 g/mol. Its IUPAC name is 4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde
PubChem CID118846166
Molecular FormulaC8H5F4NO
Molecular Weight207.13 g/mol
Exact Mass207.03
IUPAC Name4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde
SMILESNc1cc(F)c(C=O)cc1C(F)(F)F
InChIInChI=1S/C8H5F4NO/c9-6-2-7(13)5(8(10,11)12)1-4(6)3-14/h1-3H,13H2
InChIKeyDTVHMVPORYLSBA-UHFFFAOYSA-N
XLogP2.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.13
LogP ≤ 52.24
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-2-fluoro-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-2-fluoro-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde (CID 118846166) is 4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde is Nc1cc(F)c(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde?
The InChIKey is DTVHMVPORYLSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO/c9-6-2-7(13)5(8(10,11)12)1-4(6)3-14/h1-3H,13H2.
What are the key properties of 4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde?
4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde has a molecular weight of 207.13 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 118846166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).