2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde

C17H24F3NO2 — CID 87598389

IUPAC2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde
SMILESCCCCCCCCOc1ccc(C(N)C=O)cc1C(F)(F)F
InChIInChI=1S/C17H24F3NO2/c1-2-3-4-5-6-7-10-23-16-9-8-13(15(21)12-22)11-14(16)17(18,19)20/h8-9,11-12,15H,2-7,10,21H2,1H3
InChIKeyDGWJGUYWGIPKAO-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.64
Rot. Bonds10

About 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde

2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde (PubChem CID 87598389) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde
PubChem CID87598389
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde
SMILESCCCCCCCCOc1ccc(C(N)C=O)cc1C(F)(F)F
InChIInChI=1S/C17H24F3NO2/c1-2-3-4-5-6-7-10-23-16-9-8-13(15(21)12-22)11-14(16)17(18,19)20/h8-9,11-12,15H,2-7,10,21H2,1H3
InChIKeyDGWJGUYWGIPKAO-UHFFFAOYSA-N
XLogP4.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride
CID 87598388
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
5-dodecoxy-2-(trifluoromethyl)phenol
CID 169297983
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
[4-octoxy-2-(trifluoromethyl)phenyl]methanamine
CID 43320906
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde?
The IUPAC name of 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde (CID 87598389) is 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde is CCCCCCCCOc1ccc(C(N)C=O)cc1C(F)(F)F.
What is the InChIKey of 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde?
The InChIKey is DGWJGUYWGIPKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-2-3-4-5-6-7-10-23-16-9-8-13(15(21)12-22)11-14(16)17(18,19)20/h8-9,11-12,15H,2-7,10,21H2,1H3.
What are the key properties of 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde?
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde has a molecular weight of 331.38 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde is sourced from PubChem (CID 87598389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).