1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine

C26H25Cl2F2N — CID 90916383

IUPAC1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine
SMILESCC(C)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H25Cl2F2N/c1-16(2)25(19-11-23(29)13-24(30)12-19)20-14-31(15-20)26(17-3-7-21(27)8-4-17)18-5-9-22(28)10-6-18/h3-13,16,20,25-26H,14-15H2,1-2H3
InChIKeySHRLGJHWWJTXJE-UHFFFAOYSA-N
MW460.40 g/mol
LogP7.73
Rot. Bonds6

About 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine

1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine (PubChem CID 90916383) has the molecular formula C26H25Cl2F2N and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine
PubChem CID90916383
Molecular FormulaC26H25Cl2F2N
Molecular Weight460.40 g/mol
Exact Mass459.13
IUPAC Name1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine
SMILESCC(C)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H25Cl2F2N/c1-16(2)25(19-11-23(29)13-24(30)12-19)20-14-31(15-20)26(17-3-7-21(27)8-4-17)18-5-9-22(28)10-6-18/h3-13,16,20,25-26H,14-15H2,1-2H3
InChIKeySHRLGJHWWJTXJE-UHFFFAOYSA-N
XLogP7.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine?
The IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine (CID 90916383) is 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine?
The canonical SMILES for 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine is CC(C)C(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine?
The InChIKey is SHRLGJHWWJTXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F2N/c1-16(2)25(19-11-23(29)13-24(30)12-19)20-14-31(15-20)26(17-3-7-21(27)8-4-17)18-5-9-22(28)10-6-18/h3-13,16,20,25-26H,14-15H2,1-2H3.
What are the key properties of 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine?
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine has a molecular weight of 460.40 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine is sourced from PubChem (CID 90916383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).