2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde

C8H5ClF3NO2 — CID 119004708

IUPAC2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde
SMILESNc1cc(Cl)cc(OC(F)(F)F)c1C=O
InChIInChI=1S/C8H5ClF3NO2/c9-4-1-6(13)5(3-14)7(2-4)15-8(10,11)12/h1-3H,13H2
InChIKeyUPTDEKVJXXSWBY-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.63
Rot. Bonds2

About 2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde

2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde (PubChem CID 119004708) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is 2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde
PubChem CID119004708
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde
SMILESNc1cc(Cl)cc(OC(F)(F)F)c1C=O
InChIInChI=1S/C8H5ClF3NO2/c9-4-1-6(13)5(3-14)7(2-4)15-8(10,11)12/h1-3H,13H2
InChIKeyUPTDEKVJXXSWBY-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 52.63
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'}

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Related Compounds

2-amino-6-fluoro-4-(trifluoromethoxy)benzaldehyde
CID 118991858
4-bromo-3-chloro-5-(trifluoromethoxy)benzaldehyde
CID 134568072
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
2-(chloromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 118809858
3-amino-5-chloro-2-(trifluoromethoxy)benzoic acid
CID 134649916
4-chloro-2,6-bis(trifluoromethyl)benzaldehyde
CID 118990875
1,2-dibromo-5-chloro-3-(trifluoromethoxy)benzene
CID 171006255
5-amino-6-formyl-3-(trifluoromethoxy)pyridine-2-carbonitrile
CID 133095987
5-chloro-3-[chloro(difluoro)methoxy]-2-nitroaniline
CID 150459531
2-(2-chlorophenyl)-6-(trifluoromethoxy)benzaldehyde
CID 172993965
3-amino-6-bromo-2-(trifluoromethoxy)benzaldehyde
CID 131287442
2-chloro-5-(trifluoromethoxy)pyridine-4-carbaldehyde
CID 119019372

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde (CID 119004708) is 2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde is Nc1cc(Cl)cc(OC(F)(F)F)c1C=O.
What is the InChIKey of 2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde?
The InChIKey is UPTDEKVJXXSWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c9-4-1-6(13)5(3-14)7(2-4)15-8(10,11)12/h1-3H,13H2.
What are the key properties of 2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde?
2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde has a molecular weight of 239.58 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-6-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 119004708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).