1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine

C19H19BrClF3N2O — CID 135164671

IUPAC1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1cc(CNCC2CNC2)cc(OCc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C19H19BrClF3N2O/c20-18-6-16(21)2-1-14(18)11-27-17-4-12(3-15(5-17)19(22,23)24)7-25-8-13-9-26-10-13/h1-6,13,25-26H,7-11H2
InChIKeyGPHRATAJLUBHCB-UHFFFAOYSA-N
MW463.73 g/mol
LogP5.01
Rot. Bonds7

About 1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine

1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 135164671) has the molecular formula C19H19BrClF3N2O and a molecular weight of 463.73 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID135164671
Molecular FormulaC19H19BrClF3N2O
Molecular Weight463.73 g/mol
Exact Mass462.03
IUPAC Name1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1cc(CNCC2CNC2)cc(OCc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C19H19BrClF3N2O/c20-18-6-16(21)2-1-14(18)11-27-17-4-12(3-15(5-17)19(22,23)24)7-25-8-13-9-26-10-13/h1-6,13,25-26H,7-11H2
InChIKeyGPHRATAJLUBHCB-UHFFFAOYSA-N
XLogP5.01
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine (CID 135164671) is 1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine is FC(F)(F)c1cc(CNCC2CNC2)cc(OCc2ccc(Cl)cc2Br)c1.
What is the InChIKey of 1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is GPHRATAJLUBHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClF3N2O/c20-18-6-16(21)2-1-14(18)11-27-17-4-12(3-15(5-17)19(22,23)24)7-25-8-13-9-26-10-13/h1-6,13,25-26H,7-11H2.
What are the key properties of 1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine?
1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 463.73 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 135164671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).