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

C25H18Cl2F2N2 — CID 67065921

IUPAC3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile
SMILESN#CCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H18Cl2F2N2/c26-20-5-1-16(2-6-20)25(17-3-7-21(27)8-4-17)31-14-19(15-31)24(9-10-30)18-11-22(28)13-23(29)12-18/h1-8,11-13,25H,9,14-15H2
InChIKeyPTFOVVRYPAWUGH-UHFFFAOYSA-N
MW455.34 g/mol
LogP7.04
Rot. Bonds5

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

3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile (PubChem CID 67065921) has the molecular formula C25H18Cl2F2N2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile
PubChem CID67065921
Molecular FormulaC25H18Cl2F2N2
Molecular Weight455.34 g/mol
Exact Mass454.08
IUPAC Name3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile
SMILESN#CCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H18Cl2F2N2/c26-20-5-1-16(2-6-20)25(17-3-7-21(27)8-4-17)31-14-19(15-31)24(9-10-30)18-11-22(28)13-23(29)12-18/h1-8,11-13,25H,9,14-15H2
InChIKeyPTFOVVRYPAWUGH-UHFFFAOYSA-N
XLogP7.04
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethanol
CID 11374234
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine
CID 11236799
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)ethyl] (4-nitrophenyl) carbonate
CID 11376999
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
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]-N-[2-(3,5-difluorophenyl)ethyl]azetidin-3-amine
CID 141041542
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2-methylpropyl]azetidine
CID 90916383
N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide
CID 68883936

Frequently Asked Questions

What is the IUPAC name of 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile?
The IUPAC name of 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile (CID 67065921) is 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile.
What is the SMILES notation for 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile?
The canonical SMILES for 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile is N#CCC(=C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile?
The InChIKey is PTFOVVRYPAWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F2N2/c26-20-5-1-16(2-6-20)25(17-3-7-21(27)8-4-17)31-14-19(15-31)24(9-10-30)18-11-22(28)13-23(29)12-18/h1-8,11-13,25H,9,14-15H2.
What are the key properties of 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile?
3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile has a molecular weight of 455.34 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile is sourced from PubChem (CID 67065921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).