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

C14H10BrClF2 — CID 79747491

IUPAC2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene
SMILESCc1cc(C(Br)c2c(F)cccc2Cl)ccc1F
InChIInChI=1S/C14H10BrClF2/c1-8-7-9(5-6-11(8)17)14(15)13-10(16)3-2-4-12(13)18/h2-7,14H,1H3
InChIKeyPAUSNUKZHHMLJD-UHFFFAOYSA-N
MW331.59 g/mol
LogP5.41
Rot. Bonds2

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

2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene (PubChem CID 79747491) has the molecular formula C14H10BrClF2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene
PubChem CID79747491
Molecular FormulaC14H10BrClF2
Molecular Weight331.59 g/mol
Exact Mass329.96
IUPAC Name2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene
SMILESCc1cc(C(Br)c2c(F)cccc2Cl)ccc1F
InChIInChI=1S/C14H10BrClF2/c1-8-7-9(5-6-11(8)17)14(15)13-10(16)3-2-4-12(13)18/h2-7,14H,1H3
InChIKeyPAUSNUKZHHMLJD-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 55.41
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-(2-chloro-6-fluorophenyl)-1-(4-fluoro-3-methylphenyl)-N-methylmethanamine
CID 79747635
1-[bromo-(2-chloro-6-fluorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 115484950
2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 55199917
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
2-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63517979
6-[bromo-(2-chloro-6-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439442
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 63438382
2-bromo-4-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661713
2-bromo-4-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chlorobenzene
CID 114024957
1-[bromo-(2-chloro-6-fluorophenyl)methyl]-2,4-dichlorobenzene
CID 63443899
4-[bromo-(3-bromophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79746903
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene
CID 114028122

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene (CID 79747491) is 2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene is Cc1cc(C(Br)c2c(F)cccc2Cl)ccc1F.
What is the InChIKey of 2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene?
The InChIKey is PAUSNUKZHHMLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF2/c1-8-7-9(5-6-11(8)17)14(15)13-10(16)3-2-4-12(13)18/h2-7,14H,1H3.
What are the key properties of 2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene?
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene has a molecular weight of 331.59 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 79747491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).