2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene

C15H13BrClF — CID 55199917

IUPAC2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene
SMILESCCc1ccc(C(Br)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C15H13BrClF/c1-2-10-6-8-11(9-7-10)15(16)14-12(17)4-3-5-13(14)18/h3-9,15H,2H2,1H3
InChIKeyWZZURFALZJFECC-UHFFFAOYSA-N
MW327.62 g/mol
LogP5.53
Rot. Bonds3

About 2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene

2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene (PubChem CID 55199917) has the molecular formula C15H13BrClF and a molecular weight of 327.62 g/mol. Its IUPAC name is 2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene
PubChem CID55199917
Molecular FormulaC15H13BrClF
Molecular Weight327.62 g/mol
Exact Mass325.99
IUPAC Name2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene
SMILESCCc1ccc(C(Br)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C15H13BrClF/c1-2-10-6-8-11(9-7-10)15(16)14-12(17)4-3-5-13(14)18/h3-9,15H,2H2,1H3
InChIKeyWZZURFALZJFECC-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.62
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 63438382
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 79747491
2-bromo-4-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661713
1,3-dichloro-2-[chloro-(4-ethylphenyl)methyl]benzene
CID 63431626
6-[bromo-(2-chloro-6-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439442
1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene
CID 63431072
2-[bromo-(4-fluorophenyl)methyl]-1,3-difluorobenzene
CID 61086298
1-[bromo-(2-chloro-6-fluorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 115484950
2-[bromo(phenyl)methyl]-1,3-dichlorobenzene
CID 63437122
1-[bromo-(2-chloro-6-fluorophenyl)methyl]-2,4-dichlorobenzene
CID 63443899
1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene
CID 114560623
1-(4-ethylphenyl)-1-(2-fluoro-6-methoxyphenyl)-N-methylmethanamine
CID 65434197

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene (CID 55199917) is 2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene is CCc1ccc(C(Br)c2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene?
The InChIKey is WZZURFALZJFECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF/c1-2-10-6-8-11(9-7-10)15(16)14-12(17)4-3-5-13(14)18/h3-9,15H,2H2,1H3.
What are the key properties of 2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene?
2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene has a molecular weight of 327.62 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 55199917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).