3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile

C16H12BrClFNO — CID 115962334

IUPAC3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile
SMILESCc1cc(Br)cc(CCl)c1OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C16H12BrClFNO/c1-10-2-14(17)6-13(7-18)16(10)21-9-12-3-11(8-20)4-15(19)5-12/h2-6H,7,9H2,1H3
InChIKeyZWTXKKXJDLIEPD-UHFFFAOYSA-N
MW368.63 g/mol
LogP5.09
Rot. Bonds4

About 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile

3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile (PubChem CID 115962334) has the molecular formula C16H12BrClFNO and a molecular weight of 368.63 g/mol. Its IUPAC name is 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile
PubChem CID115962334
Molecular FormulaC16H12BrClFNO
Molecular Weight368.63 g/mol
Exact Mass366.98
IUPAC Name3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile
SMILESCc1cc(Br)cc(CCl)c1OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C16H12BrClFNO/c1-10-2-14(17)6-13(7-18)16(10)21-9-12-3-11(8-20)4-15(19)5-12/h2-6H,7,9H2,1H3
InChIKeyZWTXKKXJDLIEPD-UHFFFAOYSA-N
XLogP5.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile 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

3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115962300
5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
CID 115962338
5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene
CID 115962301
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
CID 112621217
5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 115962315
5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene
CID 112621396
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793
4-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dimethylaniline
CID 79704433
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]-3-methylbenzaldehyde
CID 115961884
5-bromo-1-(chloromethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 115962273
[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methylphenyl]methanol
CID 112621009
2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
CID 112621287

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile (CID 115962334) is 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile is Cc1cc(Br)cc(CCl)c1OCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile?
The InChIKey is ZWTXKKXJDLIEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO/c1-10-2-14(17)6-13(7-18)16(10)21-9-12-3-11(8-20)4-15(19)5-12/h2-6H,7,9H2,1H3.
What are the key properties of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile?
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile has a molecular weight of 368.63 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 115962334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).