2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol

C15H22FN3O — CID 170688125

IUPAC2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol
SMILESCC(C)c1cc(F)c(O)c(/C=N/N2CCN(C)CC2)c1
InChIInChI=1S/C15H22FN3O/c1-11(2)12-8-13(15(20)14(16)9-12)10-17-19-6-4-18(3)5-7-19/h8-11,20H,4-7H2,1-3H3/b17-10+
InChIKeyYHOSJFFBAPWYSW-LICLKQGHSA-N
MW279.36 g/mol
LogP2.24
Rot. Bonds3

About 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol

2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol (PubChem CID 170688125) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol
PubChem CID170688125
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol
SMILESCC(C)c1cc(F)c(O)c(/C=N/N2CCN(C)CC2)c1
InChIInChI=1S/C15H22FN3O/c1-11(2)12-8-13(15(20)14(16)9-12)10-17-19-6-4-18(3)5-7-19/h8-11,20H,4-7H2,1-3H3/b17-10+
InChIKeyYHOSJFFBAPWYSW-LICLKQGHSA-N
XLogP2.24
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol?
The IUPAC name of 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol (CID 170688125) is 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol.
What is the SMILES notation for 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol?
The canonical SMILES for 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol is CC(C)c1cc(F)c(O)c(/C=N/N2CCN(C)CC2)c1.
What is the InChIKey of 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol?
The InChIKey is YHOSJFFBAPWYSW-LICLKQGHSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-11(2)12-8-13(15(20)14(16)9-12)10-17-19-6-4-18(3)5-7-19/h8-11,20H,4-7H2,1-3H3/b17-10+.
What are the key properties of 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol?
2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol has a molecular weight of 279.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-4-propan-2-ylphenol is sourced from PubChem (CID 170688125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).