1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene

C15H13BrClF — CID 81477923

IUPAC1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene
SMILESCc1cccc(C(Cl)Cc2ccc(Br)cc2)c1F
InChIInChI=1S/C15H13BrClF/c1-10-3-2-4-13(15(10)18)14(17)9-11-5-7-12(16)8-6-11/h2-8,14H,9H2,1H3
InChIKeyLUECTXMPOLECIL-UHFFFAOYSA-N
MW327.62 g/mol
LogP5.42
Rot. Bonds3

About 1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene

1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene (PubChem CID 81477923) has the molecular formula C15H13BrClF and a molecular weight of 327.62 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene
PubChem CID81477923
Molecular FormulaC15H13BrClF
Molecular Weight327.62 g/mol
Exact Mass325.99
IUPAC Name1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene
SMILESCc1cccc(C(Cl)Cc2ccc(Br)cc2)c1F
InChIInChI=1S/C15H13BrClF/c1-10-3-2-4-13(15(10)18)14(17)9-11-5-7-12(16)8-6-11/h2-8,14H,9H2,1H3
InChIKeyLUECTXMPOLECIL-UHFFFAOYSA-N
XLogP5.42
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 ≤ 55.42
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

1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene
CID 81480727
2-(4-bromophenyl)-1-(2-fluoro-3-methylphenyl)ethanamine
CID 81477646
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81477618
1-[2-(4-bromophenyl)-1-chloroethyl]-2-chloro-3-fluorobenzene
CID 81462158
2-(4-bromophenyl)-1-(2-fluoro-3-methylphenyl)-N-methylethanamine
CID 81477648
2-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-1-methylbenzene
CID 82891112
1-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81479380
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
CID 55224629
2-(4-bromophenyl)-1-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 64713817
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene
CID 63520582
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]-5-methylbenzene
CID 81472720
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]benzene
CID 63429264

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene (CID 81477923) is 1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene is Cc1cccc(C(Cl)Cc2ccc(Br)cc2)c1F.
What is the InChIKey of 1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene?
The InChIKey is LUECTXMPOLECIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF/c1-10-3-2-4-13(15(10)18)14(17)9-11-5-7-12(16)8-6-11/h2-8,14H,9H2,1H3.
What are the key properties of 1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene?
1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene has a molecular weight of 327.62 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene is sourced from PubChem (CID 81477923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).