4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol

C19H18BrF3N2O3 — CID 3467831

IUPAC4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESCOc1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O
InChIInChI=1S/C19H18BrF3N2O3/c1-27-17-10-14(20)8-12(18(17)26)11-24-15-9-13(19(21,22)23)2-3-16(15)25-4-6-28-7-5-25/h2-3,8-11,26H,4-7H2,1H3/b24-11+
InChIKeyZBYCWCNTPQCLPN-BHGWPJFGSA-N
MW459.26 g/mol
LogP4.77
Rot. Bonds4

About 4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol

4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol (PubChem CID 3467831) has the molecular formula C19H18BrF3N2O3 and a molecular weight of 459.26 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
PubChem CID3467831
Molecular FormulaC19H18BrF3N2O3
Molecular Weight459.26 g/mol
Exact Mass458.05
IUPAC Name4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESCOc1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O
InChIInChI=1S/C19H18BrF3N2O3/c1-27-17-10-14(20)8-12(18(17)26)11-24-15-9-13(19(21,22)23)2-3-16(15)25-4-6-28-7-5-25/h2-3,8-11,26H,4-7H2,1H3/b24-11+
InChIKeyZBYCWCNTPQCLPN-BHGWPJFGSA-N
XLogP4.77
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol (CID 3467831) is 4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol is COc1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
The InChIKey is ZBYCWCNTPQCLPN-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H18BrF3N2O3/c1-27-17-10-14(20)8-12(18(17)26)11-24-15-9-13(19(21,22)23)2-3-16(15)25-4-6-28-7-5-25/h2-3,8-11,26H,4-7H2,1H3/b24-11+.
What are the key properties of 4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol?
4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol has a molecular weight of 459.26 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3467831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).