5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride

C13H11ClF3NO — CID 146155656

IUPAC5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride
SMILESCOc1ccc(-c2cc(F)c(F)c(F)c2)c(N)c1.Cl
InChIInChI=1S/C13H10F3NO.ClH/c1-18-8-2-3-9(12(17)6-8)7-4-10(14)13(16)11(15)5-7;/h2-6H,17H2,1H3;1H
InChIKeyYSFJRKVVLIWTAX-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.78
Rot. Bonds2

About 5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride

5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride (PubChem CID 146155656) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is 5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride.

Molecular Properties

Compound Name5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride
PubChem CID146155656
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride
SMILESCOc1ccc(-c2cc(F)c(F)c(F)c2)c(N)c1.Cl
InChIInChI=1S/C13H10F3NO.ClH/c1-18-8-2-3-9(12(17)6-8)7-4-10(14)13(16)11(15)5-7;/h2-6H,17H2,1H3;1H
InChIKeyYSFJRKVVLIWTAX-UHFFFAOYSA-N
XLogP3.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride?
The IUPAC name of 5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride (CID 146155656) is 5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride.
What is the SMILES notation for 5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride?
The canonical SMILES for 5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride is COc1ccc(-c2cc(F)c(F)c(F)c2)c(N)c1.Cl.
What is the InChIKey of 5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride?
The InChIKey is YSFJRKVVLIWTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO.ClH/c1-18-8-2-3-9(12(17)6-8)7-4-10(14)13(16)11(15)5-7;/h2-6H,17H2,1H3;1H.
What are the key properties of 5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride?
5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride has a molecular weight of 289.68 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(3,4,5-trifluorophenyl)aniline;hydrochloride is sourced from PubChem (CID 146155656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).