1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine

C26H24Cl2F2N2 — CID 11317433

IUPAC1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine
SMILESCC(C)(N)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C26H24Cl2F2N2/c1-26(2,31)24(18-11-22(29)13-23(30)12-18)19-14-32(15-19)25(16-3-7-20(27)8-4-16)17-5-9-21(28)10-6-17/h3-13,25H,14-15,31H2,1-2H3
InChIKeyQIJVLWPHWMVSTN-UHFFFAOYSA-N
MW473.39 g/mol
LogP6.87
Rot. Bonds5

About 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine

1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine (PubChem CID 11317433) has the molecular formula C26H24Cl2F2N2 and a molecular weight of 473.39 g/mol. Its IUPAC name is 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine
PubChem CID11317433
Molecular FormulaC26H24Cl2F2N2
Molecular Weight473.39 g/mol
Exact Mass472.13
IUPAC Name1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine
SMILESCC(C)(N)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C26H24Cl2F2N2/c1-26(2,31)24(18-11-22(29)13-23(30)12-18)19-14-32(15-19)25(16-3-7-20(27)8-4-16)17-5-9-21(28)10-6-17/h3-13,25H,14-15,31H2,1-2H3
InChIKeyQIJVLWPHWMVSTN-UHFFFAOYSA-N
XLogP6.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine?
The IUPAC name of 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine (CID 11317433) is 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine?
The canonical SMILES for 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine is CC(C)(N)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine?
The InChIKey is QIJVLWPHWMVSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F2N2/c1-26(2,31)24(18-11-22(29)13-23(30)12-18)19-14-32(15-19)25(16-3-7-20(27)8-4-16)17-5-9-21(28)10-6-17/h3-13,25H,14-15,31H2,1-2H3.
What are the key properties of 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine?
1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine has a molecular weight of 473.39 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine is sourced from PubChem (CID 11317433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).