4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile

C17H13BrF3NO2 — CID 142416640

IUPAC4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESCOCOC(c1cccc(C(F)(F)F)c1)c1cc(C#N)ccc1Br
InChIInChI=1S/C17H13BrF3NO2/c1-23-10-24-16(14-7-11(9-22)5-6-15(14)18)12-3-2-4-13(8-12)17(19,20)21/h2-8,16H,10H2,1H3
InChIKeyIEJGJJNAGXXLQU-UHFFFAOYSA-N
MW400.19 g/mol
LogP5.05
Rot. Bonds5

About 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile

4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile (PubChem CID 142416640) has the molecular formula C17H13BrF3NO2 and a molecular weight of 400.19 g/mol. Its IUPAC name is 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
PubChem CID142416640
Molecular FormulaC17H13BrF3NO2
Molecular Weight400.19 g/mol
Exact Mass399.01
IUPAC Name4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESCOCOC(c1cccc(C(F)(F)F)c1)c1cc(C#N)ccc1Br
InChIInChI=1S/C17H13BrF3NO2/c1-23-10-24-16(14-7-11(9-22)5-6-15(14)18)12-3-2-4-13(8-12)17(19,20)21/h2-8,16H,10H2,1H3
InChIKeyIEJGJJNAGXXLQU-UHFFFAOYSA-N
XLogP5.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.19
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(4-(1,3-dioxolan-2-yl)-2,3-difluorostyryl)-4-bromobenzonitrile
CID 167713792
1-Bromo-4-(dimethoxymethyl)-2-(trifluoromethyl)benzene
CID 54758759
4-Bromo-3-(2-fluoroethoxymethyl)benzonitrile
CID 22574671
1-Bromo-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene
CID 53403266
2-Bromo-5-trifluoromethyl-1-(methoxymethoxymethyl)benzene
CID 66704719
1-Bromo-2-(2-(ethoxymethoxy)-1,3-difluoropropan-2-yl)-4-methylbenzene
CID 86685074
1-Bromo-2-(diethoxymethyl)-4-(trifluoromethyl)benzene
CID 121362447
1-Bromo-4-[1-[3-(trifluoromethyl)phenyl]ethoxymethyl]benzene
CID 121456484
1-Bromo-2-[2,2,2-trifluoro-1-(phenylmethoxymethoxy)ethyl]benzene
CID 130366111
4-Bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 142416644
3-[2-[2-Bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile
CID 172603252
[(4-Bromophenyl)-cyanomethyl] ethyl carbonate
CID 46837417

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile (CID 142416640) is 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile is COCOC(c1cccc(C(F)(F)F)c1)c1cc(C#N)ccc1Br.
What is the InChIKey of 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
The InChIKey is IEJGJJNAGXXLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO2/c1-23-10-24-16(14-7-11(9-22)5-6-15(14)18)12-3-2-4-13(8-12)17(19,20)21/h2-8,16H,10H2,1H3.
What are the key properties of 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile has a molecular weight of 400.19 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[methoxymethoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 142416640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).