2-amino-3-(trifluoromethoxy)benzaldehyde

C8H6F3NO2 — CID 22649681

IUPAC2-amino-3-(trifluoromethoxy)benzaldehyde
SMILESNc1c(C=O)cccc1OC(F)(F)F
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)14-6-3-1-2-5(4-13)7(6)12/h1-4H,12H2
InChIKeyHTUJUZZPQSASGH-UHFFFAOYSA-N
MW205.14 g/mol
LogP1.98
Rot. Bonds2

About 2-amino-3-(trifluoromethoxy)benzaldehyde

2-amino-3-(trifluoromethoxy)benzaldehyde (PubChem CID 22649681) has the molecular formula C8H6F3NO2 and a molecular weight of 205.14 g/mol. Its IUPAC name is 2-amino-3-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-amino-3-(trifluoromethoxy)benzaldehyde
PubChem CID22649681
Molecular FormulaC8H6F3NO2
Molecular Weight205.14 g/mol
Exact Mass205.04
IUPAC Name2-amino-3-(trifluoromethoxy)benzaldehyde
SMILESNc1c(C=O)cccc1OC(F)(F)F
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)14-6-3-1-2-5(4-13)7(6)12/h1-4H,12H2
InChIKeyHTUJUZZPQSASGH-UHFFFAOYSA-N
XLogP1.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 51.98
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-formyl-6-(trifluoromethoxy)benzoic acid
CID 86042749
2-formyl-6-(trifluoromethoxy)benzoyl chloride
CID 170998157
2-prop-2-enyl-3-(trifluoromethoxy)benzaldehyde
CID 87727622
2-amino-3-(trifluoromethyl)benzaldehyde
CID 86701174
ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
CID 170998210
2-fluoro-3-(trifluoromethoxy)aniline
CID 25210503
5-amino-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 131287439
3-ethyl-2-(trifluoromethoxy)benzaldehyde
CID 170999043
2-(trifluoromethoxy)terephthalaldehyde
CID 170999220
lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene
CID 164960643
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
3-methoxy-2-(trifluoromethyl)benzaldehyde
CID 73012639

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 2-amino-3-(trifluoromethoxy)benzaldehyde (CID 22649681) is 2-amino-3-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-amino-3-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 2-amino-3-(trifluoromethoxy)benzaldehyde is Nc1c(C=O)cccc1OC(F)(F)F.
What is the InChIKey of 2-amino-3-(trifluoromethoxy)benzaldehyde?
The InChIKey is HTUJUZZPQSASGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-8(10,11)14-6-3-1-2-5(4-13)7(6)12/h1-4H,12H2.
What are the key properties of 2-amino-3-(trifluoromethoxy)benzaldehyde?
2-amino-3-(trifluoromethoxy)benzaldehyde has a molecular weight of 205.14 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 22649681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).