1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene

C14H9BrCl2F2 — CID 107477569

IUPAC1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCc1ccc(C(Br)c2cc(F)c(F)cc2Cl)cc1Cl
InChIInChI=1S/C14H9BrCl2F2/c1-7-2-3-8(4-10(7)16)14(15)9-5-12(18)13(19)6-11(9)17/h2-6,14H,1H3
InChIKeyWSWTXYZMAKHYEZ-UHFFFAOYSA-N
MW366.03 g/mol
LogP6.06
Rot. Bonds2

About 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene

1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477569) has the molecular formula C14H9BrCl2F2 and a molecular weight of 366.03 g/mol. Its IUPAC name is 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477569
Molecular FormulaC14H9BrCl2F2
Molecular Weight366.03 g/mol
Exact Mass363.92
IUPAC Name1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCc1ccc(C(Br)c2cc(F)c(F)cc2Cl)cc1Cl
InChIInChI=1S/C14H9BrCl2F2/c1-7-2-3-8(4-10(7)16)14(15)9-5-12(18)13(19)6-11(9)17/h2-6,14H,1H3
InChIKeyWSWTXYZMAKHYEZ-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.03
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050900
1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477662
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2,4-dichlorobenzene
CID 63444213
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447907
2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 63438556
1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477519
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536
1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050182
1-[bromo-(3,5-difluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477452

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene (CID 107477569) is 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene is Cc1ccc(C(Br)c2cc(F)c(F)cc2Cl)cc1Cl.
What is the InChIKey of 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is WSWTXYZMAKHYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2F2/c1-7-2-3-8(4-10(7)16)14(15)9-5-12(18)13(19)6-11(9)17/h2-6,14H,1H3.
What are the key properties of 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 366.03 g/mol, XLogP of 6.06, 2 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-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).