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

C27H25Cl2F2N — CID 11236799

IUPAC1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine
SMILESCC(C)(C)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H25Cl2F2N/c1-27(2,3)25(19-12-23(30)14-24(31)13-19)20-15-32(16-20)26(17-4-8-21(28)9-5-17)18-6-10-22(29)11-7-18/h4-14,26H,15-16H2,1-3H3
InChIKeyVQTHRBZQEBYBNL-UHFFFAOYSA-N
MW472.41 g/mol
LogP8.18
Rot. Bonds4

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

1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine (PubChem CID 11236799) has the molecular formula C27H25Cl2F2N and a molecular weight of 472.41 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine
PubChem CID11236799
Molecular FormulaC27H25Cl2F2N
Molecular Weight472.41 g/mol
Exact Mass471.13
IUPAC Name1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine
SMILESCC(C)(C)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H25Cl2F2N/c1-27(2,3)25(19-12-23(30)14-24(31)13-19)20-15-32(16-20)26(17-4-8-21(28)9-5-17)18-6-10-22(29)11-7-18/h4-14,26H,15-16H2,1-3H3
InChIKeyVQTHRBZQEBYBNL-UHFFFAOYSA-N
XLogP8.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine
CID 11317433
3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidin-1-yl]methyl]benzonitrile
CID 11374665
2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethanol
CID 11374234
3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile
CID 67065921
1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
CID 68585854
4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide
CID 10302039
4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one
CID 10120738
2-[1-[(3-chlorophenyl)-(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)propanoic acid
CID 67055336
3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3-(3,5-difluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 67065873
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine
CID 90916383
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethyl] (4-nitrophenyl) carbonate
CID 11376999
1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine
CID 68585556

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine?
The IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine (CID 11236799) is 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine?
The canonical SMILES for 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine is CC(C)(C)C(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine?
The InChIKey is VQTHRBZQEBYBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F2N/c1-27(2,3)25(19-12-23(30)14-24(31)13-19)20-15-32(16-20)26(17-4-8-21(28)9-5-17)18-6-10-22(29)11-7-18/h4-14,26H,15-16H2,1-3H3.
What are the key properties of 1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine?
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine has a molecular weight of 472.41 g/mol, XLogP of 8.18, 4 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)-2,2-dimethylpropylidene]azetidine is sourced from PubChem (CID 11236799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).