2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde

C9H8F3NO2 — CID 90042234

IUPAC2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde
SMILESNC(C=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)15-7-3-1-6(2-4-7)8(13)5-14/h1-5,8H,13H2
InChIKeyXDLNQRRQMLIBJZ-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.78
Rot. Bonds3

About 2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde

2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde (PubChem CID 90042234) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde
PubChem CID90042234
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde
SMILESNC(C=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)15-7-3-1-6(2-4-7)8(13)5-14/h1-5,8H,13H2
InChIKeyXDLNQRRQMLIBJZ-UHFFFAOYSA-N
XLogP1.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 66511880
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
(1R)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 103693878
(1S)-3-fluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171227277
(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171227266
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
(2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 86712019
2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 105005386
4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 104992805
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 171207695

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde?
The IUPAC name of 2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde (CID 90042234) is 2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde.
What is the SMILES notation for 2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde?
The canonical SMILES for 2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde is NC(C=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde?
The InChIKey is XDLNQRRQMLIBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-9(11,12)15-7-3-1-6(2-4-7)8(13)5-14/h1-5,8H,13H2.
What are the key properties of 2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde?
2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde has a molecular weight of 219.16 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde is sourced from PubChem (CID 90042234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).