1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene

C18H19BrClF — CID 107955880

IUPAC1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Cl)c2cccc(Br)c2F)c(C)c1C
InChIInChI=1S/C18H19BrClF/c1-9-10(2)12(4)16(13(5)11(9)3)17(20)14-7-6-8-15(19)18(14)21/h6-8,17H,1-5H3
InChIKeyAVRFIZOHCUVRDL-UHFFFAOYSA-N
MW369.71 g/mol
LogP6.46
Rot. Bonds2

About 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene

1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene (PubChem CID 107955880) has the molecular formula C18H19BrClF and a molecular weight of 369.71 g/mol. Its IUPAC name is 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene.

Molecular Properties

Compound Name1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene
PubChem CID107955880
Molecular FormulaC18H19BrClF
Molecular Weight369.71 g/mol
Exact Mass368.03
IUPAC Name1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Cl)c2cccc(Br)c2F)c(C)c1C
InChIInChI=1S/C18H19BrClF/c1-9-10(2)12(4)16(13(5)11(9)3)17(20)14-7-6-8-15(19)18(14)21/h6-8,17H,1-5H3
InChIKeyAVRFIZOHCUVRDL-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.71
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-3-(3-chlorobutan-2-yl)-2-fluorobenzene
CID 106646503
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 114020868
1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene
CID 114020358
2-bromo-5-[(3-bromo-2-fluorophenyl)-chloromethyl]thiophene
CID 107957784
1-bromo-3-[chloro-(2,4-difluorophenyl)methyl]-2-fluorobenzene
CID 107955921
(3-bromo-2-fluorophenyl)-(2,6-dimethylphenyl)methanol
CID 106644550
(3-bromo-2-fluorophenyl)-(2-fluoro-3-methylphenyl)methanol
CID 106648481
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene
CID 107959110
1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 106645237
[(3-bromo-2-fluorophenyl)-(3-chloro-2-methylphenyl)methyl]hydrazine
CID 107103876
1-(3-bromo-2-fluorophenyl)-3-methylbut-3-en-1-amine
CID 107953308
(3-bromo-2-fluorophenyl)-(2-chloro-3-methylphenyl)methanamine
CID 106648243

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene?
The IUPAC name of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene (CID 107955880) is 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene.
What is the SMILES notation for 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene?
The canonical SMILES for 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene is Cc1c(C)c(C)c(C(Cl)c2cccc(Br)c2F)c(C)c1C.
What is the InChIKey of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene?
The InChIKey is AVRFIZOHCUVRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClF/c1-9-10(2)12(4)16(13(5)11(9)3)17(20)14-7-6-8-15(19)18(14)21/h6-8,17H,1-5H3.
What are the key properties of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene?
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene has a molecular weight of 369.71 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene is sourced from PubChem (CID 107955880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).