1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene

C14H9BrClF3 — CID 81050900

IUPAC1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1cc(C(Br)c2ccc(F)c(F)c2)c(Cl)cc1F
InChIInChI=1S/C14H9BrClF3/c1-7-4-9(10(16)6-12(7)18)14(15)8-2-3-11(17)13(19)5-8/h2-6,14H,1H3
InChIKeyGWIBACBKWGEJKD-UHFFFAOYSA-N
MW349.58 g/mol
LogP5.55
Rot. Bonds2

About 1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene

1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene (PubChem CID 81050900) has the molecular formula C14H9BrClF3 and a molecular weight of 349.58 g/mol. Its IUPAC name is 1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
PubChem CID81050900
Molecular FormulaC14H9BrClF3
Molecular Weight349.58 g/mol
Exact Mass347.95
IUPAC Name1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1cc(C(Br)c2ccc(F)c(F)c2)c(Cl)cc1F
InChIInChI=1S/C14H9BrClF3/c1-7-4-9(10(16)6-12(7)18)14(15)8-2-3-11(17)13(19)5-8/h2-6,14H,1H3
InChIKeyGWIBACBKWGEJKD-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.58
LogP ≤ 55.55
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-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477569
1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81047970
1-[bromo-(4-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 114028124
1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477662
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050980
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene
CID 114028122
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2,4-dichlorobenzene
CID 63444213
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene
CID 81050515
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
The IUPAC name of 1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene (CID 81050900) is 1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
The canonical SMILES for 1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene is Cc1cc(C(Br)c2ccc(F)c(F)c2)c(Cl)cc1F.
What is the InChIKey of 1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
The InChIKey is GWIBACBKWGEJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3/c1-7-4-9(10(16)6-12(7)18)14(15)8-2-3-11(17)13(19)5-8/h2-6,14H,1H3.
What are the key properties of 1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene has a molecular weight of 349.58 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene is sourced from PubChem (CID 81050900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).