1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene

C15H12BrF3O2 — CID 103304368

IUPAC1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
SMILESCOc1cc(OC)cc(C(Br)c2cc(F)c(F)cc2F)c1
InChIInChI=1S/C15H12BrF3O2/c1-20-9-3-8(4-10(5-9)21-2)15(16)11-6-13(18)14(19)7-12(11)17/h3-7,15H,1-2H3
InChIKeyDRERYMJPKNWFPC-UHFFFAOYSA-N
MW361.16 g/mol
LogP4.61
Rot. Bonds4

About 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene

1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene (PubChem CID 103304368) has the molecular formula C15H12BrF3O2 and a molecular weight of 361.16 g/mol. Its IUPAC name is 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
PubChem CID103304368
Molecular FormulaC15H12BrF3O2
Molecular Weight361.16 g/mol
Exact Mass360.00
IUPAC Name1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
SMILESCOc1cc(OC)cc(C(Br)c2cc(F)c(F)cc2F)c1
InChIInChI=1S/C15H12BrF3O2/c1-20-9-3-8(4-10(5-9)21-2)15(16)11-6-13(18)14(19)7-12(11)17/h3-7,15H,1-2H3
InChIKeyDRERYMJPKNWFPC-UHFFFAOYSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene 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-(3,5-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477661
(3,5-dimethoxyphenyl)-(2,4,5-trifluorophenyl)methanol
CID 103303239
1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304174
1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
CID 63438910
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
1-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 83046737
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 81324965
2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435376
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304439
1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82771219
5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296664

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene?
The IUPAC name of 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene (CID 103304368) is 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene?
The canonical SMILES for 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene is COc1cc(OC)cc(C(Br)c2cc(F)c(F)cc2F)c1.
What is the InChIKey of 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene?
The InChIKey is DRERYMJPKNWFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3O2/c1-20-9-3-8(4-10(5-9)21-2)15(16)11-6-13(18)14(19)7-12(11)17/h3-7,15H,1-2H3.
What are the key properties of 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene?
1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene has a molecular weight of 361.16 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene is sourced from PubChem (CID 103304368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).