3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile

C42H36BrCl2F2N3O — CID 158309490

IUPAC3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile
SMILESCC(C)(C)C(O)(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1.N#Cc1cccc(C(Br)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H27ClF2N2O.C14H9BrClN/c1-27(2,3)28(34,21-12-24(30)14-25(31)13-21)22-16-33(17-22)26(19-7-9-23(29)10-8-19)20-6-4-5-18(11-20)15-32;15-14(11-4-6-13(16)7-5-11)12-3-1-2-10(8-12)9-17/h4-14,22,26,34H,16-17H2,1-3H3;1-8,14H
InChIKeyGNMRAXRGTDCHHG-UHFFFAOYSA-N
MW787.58 g/mol
LogP11.14
Rot. Bonds7

About 3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile

3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile (PubChem CID 158309490) has the molecular formula C42H36BrCl2F2N3O and a molecular weight of 787.58 g/mol. Its IUPAC name is 3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile
PubChem CID158309490
Molecular FormulaC42H36BrCl2F2N3O
Molecular Weight787.58 g/mol
Exact Mass785.14
IUPAC Name3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile
SMILESCC(C)(C)C(O)(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1.N#Cc1cccc(C(Br)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H27ClF2N2O.C14H9BrClN/c1-27(2,3)28(34,21-12-24(30)14-25(31)13-21)22-16-33(17-22)26(19-7-9-23(29)10-8-19)20-6-4-5-18(11-20)15-32;15-14(11-4-6-13(16)7-5-11)12-3-1-2-10(8-12)9-17/h4-14,22,26,34H,16-17H2,1-3H3;1-8,14H
InChIKeyGNMRAXRGTDCHHG-UHFFFAOYSA-N
XLogP11.14
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.58
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile (CID 158309490) is 3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile is CC(C)(C)C(O)(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1.N#Cc1cccc(C(Br)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile?
The InChIKey is GNMRAXRGTDCHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N2O.C14H9BrClN/c1-27(2,3)28(34,21-12-24(30)14-25(31)13-21)22-16-33(17-22)26(19-7-9-23(29)10-8-19)20-6-4-5-18(11-20)15-32;15-14(11-4-6-13(16)7-5-11)12-3-1-2-10(8-12)9-17/h4-14,22,26,34H,16-17H2,1-3H3;1-8,14H.
What are the key properties of 3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile?
3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile has a molecular weight of 787.58 g/mol, XLogP of 11.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-chlorophenyl)methyl]benzonitrile;3-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-1-hydroxy-2,2-dimethylpropyl]azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 158309490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).