4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline

C22H19BrFN — CID 101070753

IUPAC4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C(=C(\Br)c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H19BrFN/c1-25(2)20-14-10-17(11-15-20)21(16-6-4-3-5-7-16)22(23)18-8-12-19(24)13-9-18/h3-15H,1-2H3/b22-21-
InChIKeyNGKZNXILCKLRPH-DQRAZIAOSA-N
MW396.30 g/mol
LogP6.20
Rot. Bonds4

About 4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline

4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline (PubChem CID 101070753) has the molecular formula C22H19BrFN and a molecular weight of 396.30 g/mol. Its IUPAC name is 4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
PubChem CID101070753
Molecular FormulaC22H19BrFN
Molecular Weight396.30 g/mol
Exact Mass395.07
IUPAC Name4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C(=C(\Br)c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H19BrFN/c1-25(2)20-14-10-17(11-15-20)21(16-6-4-3-5-7-16)22(23)18-8-12-19(24)13-9-18/h3-15H,1-2H3/b22-21-
InChIKeyNGKZNXILCKLRPH-DQRAZIAOSA-N
XLogP6.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 101071138
1-fluoro-4-[2-(4-fluorophenyl)-1,2-diphenylethenyl]benzene
CID 71376552
CID 102282703
CID 102282703
N,N-dimethyl-4-[(Z)-3-phenylbut-2-en-2-yl]aniline
CID 21335817
1-[(Z)-2-bromo-1,2-diphenylethenyl]-4-chlorobenzene
CID 6509575
1-[4-(dimethylamino)phenyl]-2-phenylethane-1,2-dithione
CID 14817511
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
1-[1,2-dibromo-2-(4-fluorophenyl)ethenyl]-4-fluorobenzene
CID 139674428
1-[(E)-2-bromo-1,2-diphenylethenyl]-4-ethylbenzene
CID 3032769
4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]benzaldehyde
CID 102222128
N,N-dimethyl-4-[(E)-1-phenylprop-1-enyl]aniline
CID 5382979
bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel
CID 155859224

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline (CID 101070753) is 4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C(=C(\Br)c2ccc(F)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline?
The InChIKey is NGKZNXILCKLRPH-DQRAZIAOSA-N. The full InChI is InChI=1S/C22H19BrFN/c1-25(2)20-14-10-17(11-15-20)21(16-6-4-3-5-7-16)22(23)18-8-12-19(24)13-9-18/h3-15H,1-2H3/b22-21-.
What are the key properties of 4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline?
4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline has a molecular weight of 396.30 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-bromo-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 101070753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).