4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride

C12H19Cl2F3N2O — CID 164576757

IUPAC4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride
SMILESCl.Cl.NCCCCCOc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O.2ClH/c13-12(14,15)10-8-9(4-5-11(10)17)18-7-3-1-2-6-16;;/h4-5,8H,1-3,6-7,16-17H2;2*1H
InChIKeyAELNXZCNQHCPRQ-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.64
Rot. Bonds6

About 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride

4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride (PubChem CID 164576757) has the molecular formula C12H19Cl2F3N2O and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride.

Molecular Properties

Compound Name4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride
PubChem CID164576757
Molecular FormulaC12H19Cl2F3N2O
Molecular Weight335.20 g/mol
Exact Mass334.08
IUPAC Name4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride
SMILESCl.Cl.NCCCCCOc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O.2ClH/c13-12(14,15)10-8-9(4-5-11(10)17)18-7-3-1-2-6-16;;/h4-5,8H,1-3,6-7,16-17H2;2*1H
InChIKeyAELNXZCNQHCPRQ-UHFFFAOYSA-N
XLogP3.64
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride?
The IUPAC name of 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride (CID 164576757) is 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride.
What is the SMILES notation for 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride?
The canonical SMILES for 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride is Cl.Cl.NCCCCCOc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride?
The InChIKey is AELNXZCNQHCPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O.2ClH/c13-12(14,15)10-8-9(4-5-11(10)17)18-7-3-1-2-6-16;;/h4-5,8H,1-3,6-7,16-17H2;2*1H.
What are the key properties of 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride?
4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride has a molecular weight of 335.20 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride is sourced from PubChem (CID 164576757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).