1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene

C18H19BrF2 — CID 125465586

IUPAC1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene
SMILESCc1ccc([C@@H](CCCBr)c2ccc(F)cc2F)cc1C
InChIInChI=1S/C18H19BrF2/c1-12-5-6-14(10-13(12)2)16(4-3-9-19)17-8-7-15(20)11-18(17)21/h5-8,10-11,16H,3-4,9H2,1-2H3/t16-/m1/s1
InChIKeyAXBFYNZNGYDVKZ-MRXNPFEDSA-N
MW353.25 g/mol
LogP5.89
Rot. Bonds5

About 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene

1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene (PubChem CID 125465586) has the molecular formula C18H19BrF2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene
PubChem CID125465586
Molecular FormulaC18H19BrF2
Molecular Weight353.25 g/mol
Exact Mass352.06
IUPAC Name1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene
SMILESCc1ccc([C@@H](CCCBr)c2ccc(F)cc2F)cc1C
InChIInChI=1S/C18H19BrF2/c1-12-5-6-14(10-13(12)2)16(4-3-9-19)17-8-7-15(20)11-18(17)21/h5-8,10-11,16H,3-4,9H2,1-2H3/t16-/m1/s1
InChIKeyAXBFYNZNGYDVKZ-MRXNPFEDSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.25
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene 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

4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene
CID 125465627
4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene
CID 125465630
N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine
CID 144844810
3-amino-2-(2,4-difluorophenyl)-1-(4-fluoro-3-methylphenyl)propan-1-ol
CID 65189770
1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 118080178
2-(3,4-dimethylphenyl)-2-(4-fluorophenyl)ethanamine
CID 82023265
1-[bromo-(4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63437391
1-(2,4-difluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105372816
4-[1-(3,4-dimethylphenyl)decyl]-1,2-dimethylbenzene
CID 23336050
4-(1-bromo-4-methylpentan-3-yl)-1-fluoro-2-methylbenzene
CID 82093450
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63434008
(3-bromo-4-methylphenyl)-(2,4-difluorophenyl)methanol
CID 81476067

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene?
The IUPAC name of 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene (CID 125465586) is 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene is Cc1ccc([C@@H](CCCBr)c2ccc(F)cc2F)cc1C.
What is the InChIKey of 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene?
The InChIKey is AXBFYNZNGYDVKZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19BrF2/c1-12-5-6-14(10-13(12)2)16(4-3-9-19)17-8-7-15(20)11-18(17)21/h5-8,10-11,16H,3-4,9H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene?
1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene has a molecular weight of 353.25 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene is sourced from PubChem (CID 125465586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).