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

C17H25ClF3NO2 — CID 87598388

IUPAC2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride
SMILESCCCCCCCCOc1ccc(C(N)C=O)cc1C(F)(F)F.Cl
InChIInChI=1S/C17H24F3NO2.ClH/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;1H
InChIKeyIPKVGMIQKXMMRO-UHFFFAOYSA-N
MW367.84 g/mol
LogP5.07
Rot. Bonds10

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

2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride (PubChem CID 87598388) has the molecular formula C17H25ClF3NO2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride
PubChem CID87598388
Molecular FormulaC17H25ClF3NO2
Molecular Weight367.84 g/mol
Exact Mass367.15
IUPAC Name2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride
SMILESCCCCCCCCOc1ccc(C(N)C=O)cc1C(F)(F)F.Cl
InChIInChI=1S/C17H24F3NO2.ClH/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;1H
InChIKeyIPKVGMIQKXMMRO-UHFFFAOYSA-N
XLogP5.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.84
LogP ≤ 55.07
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'}

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Related Compounds

2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde
CID 87598389
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
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171202599

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride?
The IUPAC name of 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride (CID 87598388) is 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride.
What is the SMILES notation for 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride?
The canonical SMILES for 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride is CCCCCCCCOc1ccc(C(N)C=O)cc1C(F)(F)F.Cl.
What is the InChIKey of 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride?
The InChIKey is IPKVGMIQKXMMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2.ClH/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;1H.
What are the key properties of 2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride?
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride has a molecular weight of 367.84 g/mol, XLogP of 5.07, 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;hydrochloride is sourced from PubChem (CID 87598388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).