4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile

C18H12BrF2NO2 — CID 167713792

IUPAC4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(Br)c(/C=C\c2ccc(C3OCCO3)c(F)c2F)c1
InChIInChI=1S/C18H12BrF2NO2/c19-15-6-1-11(10-22)9-13(15)3-2-12-4-5-14(17(21)16(12)20)18-23-7-8-24-18/h1-6,9,18H,7-8H2/b3-2-
InChIKeyIJVKXVZQAQPGQJ-IHWYPQMZSA-N
MW392.20 g/mol
LogP4.81
Rot. Bonds3

About 4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile

4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile (PubChem CID 167713792) has the molecular formula C18H12BrF2NO2 and a molecular weight of 392.20 g/mol. Its IUPAC name is 4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile
PubChem CID167713792
Molecular FormulaC18H12BrF2NO2
Molecular Weight392.20 g/mol
Exact Mass391.00
IUPAC Name4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(Br)c(/C=C\c2ccc(C3OCCO3)c(F)c2F)c1
InChIInChI=1S/C18H12BrF2NO2/c19-15-6-1-11(10-22)9-13(15)3-2-12-4-5-14(17(21)16(12)20)18-23-7-8-24-18/h1-6,9,18H,7-8H2/b3-2-
InChIKeyIJVKXVZQAQPGQJ-IHWYPQMZSA-N
XLogP4.81
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-Bromo-5-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 102433052
(Z)-2-(4-(2-bromostyryl)-2,3-difluorophenyl)-1,3-dioxolane
CID 167713790
(Z)-2-(4-(2-bromo-5-fluorostyryl)-2,3-difluorophenyl)-1,3-dioxolane
CID 167713793
(Z)-2-(4-(2-bromo-5-methylstyryl)-2,3-difluorophenyl)-1,3-dioxolane
CID 167713794
(Z)-2-(4-(2-bromo-4-fluorostyryl)-2,3-difluorophenyl)-1,3-dioxolane
CID 167713795
4-[4-(1,3-Dioxolan-2-yl)phenyl]-2-fluorobenzonitrile
CID 177433764
2-(6-Bromo-2-fluoro-3-propylphenyl)-1,3-dioxolane
CID 86696073
2-(6-Bromo-2-fluoro-3-methylphenyl)-1,3-dioxolane
CID 89805153
4-Bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 142416640
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane
CID 15497778
2-[4-Bromo-3-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 145705764
2-(4-Bromo-2-fluoro-3-methylphenyl)-1,3-dioxolane
CID 164894958

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile?
The IUPAC name of 4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile (CID 167713792) is 4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile is N#Cc1ccc(Br)c(/C=C\c2ccc(C3OCCO3)c(F)c2F)c1.
What is the InChIKey of 4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile?
The InChIKey is IJVKXVZQAQPGQJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C18H12BrF2NO2/c19-15-6-1-11(10-22)9-13(15)3-2-12-4-5-14(17(21)16(12)20)18-23-7-8-24-18/h1-6,9,18H,7-8H2/b3-2-.
What are the key properties of 4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile?
4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile has a molecular weight of 392.20 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(Z)-2-[4-(1,3-dioxolan-2-yl)-2,3-difluorophenyl]ethenyl]benzonitrile is sourced from PubChem (CID 167713792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).