4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile

C15H11BrFNO — CID 114481636

IUPAC4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Br)c(F)c1
InChIInChI=1S/C15H11BrFNO/c1-10-6-11(8-18)2-3-12(10)9-19-13-4-5-14(16)15(17)7-13/h2-7H,9H2,1H3
InChIKeyZTBHZZDNPZRZMP-UHFFFAOYSA-N
MW320.16 g/mol
LogP4.35
Rot. Bonds3

About 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile

4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114481636) has the molecular formula C15H11BrFNO and a molecular weight of 320.16 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
PubChem CID114481636
Molecular FormulaC15H11BrFNO
Molecular Weight320.16 g/mol
Exact Mass319.00
IUPAC Name4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Br)c(F)c1
InChIInChI=1S/C15H11BrFNO/c1-10-6-11(8-18)2-3-12(10)9-19-13-4-5-14(16)15(17)7-13/h2-7H,9H2,1H3
InChIKeyZTBHZZDNPZRZMP-UHFFFAOYSA-N
XLogP4.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile 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

4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzamide
CID 114482373
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
1-bromo-2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzene
CID 102876842
4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479463
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile (CID 114481636) is 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc(Br)c(F)c1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is ZTBHZZDNPZRZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO/c1-10-6-11(8-18)2-3-12(10)9-19-13-4-5-14(16)15(17)7-13/h2-7H,9H2,1H3.
What are the key properties of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile?
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 320.16 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).