1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene

C16H15BrClF — CID 63434558

IUPAC1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
SMILESCC(C)c1ccc(C(Cl)c2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H15BrClF/c1-10(2)11-3-5-12(6-4-11)16(18)13-7-14(17)9-15(19)8-13/h3-10,16H,1-2H3
InChIKeyIEDRYMCINDLQCS-UHFFFAOYSA-N
MW341.65 g/mol
LogP6.04
Rot. Bonds3

About 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene

1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene (PubChem CID 63434558) has the molecular formula C16H15BrClF and a molecular weight of 341.65 g/mol. Its IUPAC name is 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
PubChem CID63434558
Molecular FormulaC16H15BrClF
Molecular Weight341.65 g/mol
Exact Mass340.00
IUPAC Name1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
SMILESCC(C)c1ccc(C(Cl)c2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H15BrClF/c1-10(2)11-3-5-12(6-4-11)16(18)13-7-14(17)9-15(19)8-13/h3-10,16H,1-2H3
InChIKeyIEDRYMCINDLQCS-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.65
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene 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

2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430505
1-bromo-3-[chloro-(2,4-dichlorophenyl)methyl]-5-fluorobenzene
CID 63444025
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chlorobenzene
CID 107955839
1-bromo-3-[chloro-(2,5-difluorophenyl)methyl]-5-fluorobenzene
CID 63430531
2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene
CID 63431013
5-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 63430473
1-[chloro-(4-propan-2-yloxyphenyl)methyl]-3,5-difluorobenzene
CID 63432827
2-bromo-5-[(3-bromo-5-fluorophenyl)-chloromethyl]-3-chlorothiophene
CID 80533678
(3-bromo-5-fluorophenyl)-(4-propan-2-ylphenyl)methanone
CID 43625107
1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432255
1-bromo-3-butan-2-yl-5-fluorobenzene
CID 130384481
5-[chloro-(3,5-dibromophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 107980953

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene (CID 63434558) is 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene is CC(C)c1ccc(C(Cl)c2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene?
The InChIKey is IEDRYMCINDLQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF/c1-10(2)11-3-5-12(6-4-11)16(18)13-7-14(17)9-15(19)8-13/h3-10,16H,1-2H3.
What are the key properties of 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene?
1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene has a molecular weight of 341.65 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene is sourced from PubChem (CID 63434558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).