3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride

C10H10ClF6NO2 — CID 47002296

IUPAC3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride
SMILESCl.Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C10H9F6NO2.ClH/c11-9(12,13)4-18-7-1-6(17)2-8(3-7)19-5-10(14,15)16;/h1-3H,4-5,17H2;1H
InChIKeyJIYLXBBATSRDRI-UHFFFAOYSA-N
MW325.64 g/mol
LogP3.57
Rot. Bonds4

About 3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride

3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride (PubChem CID 47002296) has the molecular formula C10H10ClF6NO2 and a molecular weight of 325.64 g/mol. Its IUPAC name is 3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride.

Molecular Properties

Compound Name3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride
PubChem CID47002296
Molecular FormulaC10H10ClF6NO2
Molecular Weight325.64 g/mol
Exact Mass325.03
IUPAC Name3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride
SMILESCl.Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C10H9F6NO2.ClH/c11-9(12,13)4-18-7-1-6(17)2-8(3-7)19-5-10(14,15)16;/h1-3H,4-5,17H2;1H
InChIKeyJIYLXBBATSRDRI-UHFFFAOYSA-N
XLogP3.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.64
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride?
The IUPAC name of 3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride (CID 47002296) is 3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride.
What is the SMILES notation for 3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride?
The canonical SMILES for 3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride is Cl.Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1.
What is the InChIKey of 3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride?
The InChIKey is JIYLXBBATSRDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO2.ClH/c11-9(12,13)4-18-7-1-6(17)2-8(3-7)19-5-10(14,15)16;/h1-3H,4-5,17H2;1H.
What are the key properties of 3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride?
3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride has a molecular weight of 325.64 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,2,2-trifluoroethoxy)aniline;hydrochloride is sourced from PubChem (CID 47002296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).