5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine

C12H17F3N2O — CID 113326788

IUPAC5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine
SMILESCOc1cc(N)cc(NCCCCC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O/c1-18-11-7-9(16)6-10(8-11)17-5-3-2-4-12(13,14)15/h6-8,17H,2-5,16H2,1H3
InChIKeyLYZJDJMTSLQZKL-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.42
Rot. Bonds6

About 5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine

5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine (PubChem CID 113326788) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine
PubChem CID113326788
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine
SMILESCOc1cc(N)cc(NCCCCC(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O/c1-18-11-7-9(16)6-10(8-11)17-5-3-2-4-12(13,14)15/h6-8,17H,2-5,16H2,1H3
InChIKeyLYZJDJMTSLQZKL-UHFFFAOYSA-N
XLogP3.42
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.42
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 5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine?
The IUPAC name of 5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine (CID 113326788) is 5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine.
What is the SMILES notation for 5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine?
The canonical SMILES for 5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine is COc1cc(N)cc(NCCCCC(F)(F)F)c1.
What is the InChIKey of 5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine?
The InChIKey is LYZJDJMTSLQZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-18-11-7-9(16)6-10(8-11)17-5-3-2-4-12(13,14)15/h6-8,17H,2-5,16H2,1H3.
What are the key properties of 5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine?
5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine has a molecular weight of 262.27 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-N-(5,5,5-trifluoropentyl)benzene-1,3-diamine is sourced from PubChem (CID 113326788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).