2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene

C14H9BrClF3O — CID 63429962

IUPAC2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
SMILESCOc1ccc(C(Cl)c2c(F)cc(F)cc2F)cc1Br
InChIInChI=1S/C14H9BrClF3O/c1-20-12-3-2-7(4-9(12)15)14(16)13-10(18)5-8(17)6-11(13)19/h2-6,14H,1H3
InChIKeyCNKIJVLUCVFNIX-UHFFFAOYSA-N
MW365.58 g/mol
LogP5.20
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene

2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene (PubChem CID 63429962) has the molecular formula C14H9BrClF3O and a molecular weight of 365.58 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
PubChem CID63429962
Molecular FormulaC14H9BrClF3O
Molecular Weight365.58 g/mol
Exact Mass363.95
IUPAC Name2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
SMILESCOc1ccc(C(Cl)c2c(F)cc(F)cc2F)cc1Br
InChIInChI=1S/C14H9BrClF3O/c1-20-12-3-2-7(4-9(12)15)14(16)13-10(18)5-8(17)6-11(13)19/h2-6,14H,1H3
InChIKeyCNKIJVLUCVFNIX-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene 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

1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene
CID 82771654
1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396173
2-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
2-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,6-difluoroaniline
CID 43775014
2-bromo-4-[chloro-(2-fluoro-6-methoxyphenyl)methyl]-1-ethoxybenzene
CID 104661629
2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene
CID 61081731
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 107959191
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene
CID 63427689
4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
CID 114822384
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879803
2-(3-bromo-4-methoxyphenyl)-1-(2,4,6-trifluorophenyl)ethanol
CID 115779451
2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217642

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene (CID 63429962) is 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene is COc1ccc(C(Cl)c2c(F)cc(F)cc2F)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene?
The InChIKey is CNKIJVLUCVFNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3O/c1-20-12-3-2-7(4-9(12)15)14(16)13-10(18)5-8(17)6-11(13)19/h2-6,14H,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene?
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene has a molecular weight of 365.58 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 63429962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).