4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene

C18H19BrF2 — CID 125465627

IUPAC4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene
SMILESCc1ccc([C@@H](CCCBr)c2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C18H19BrF2/c1-12-5-6-14(10-13(12)2)16(4-3-9-19)15-7-8-17(20)18(21)11-15/h5-8,10-11,16H,3-4,9H2,1-2H3/t16-/m1/s1
InChIKeyOWVRNUUDPNFABL-MRXNPFEDSA-N
MW353.25 g/mol
LogP5.89
Rot. Bonds5

About 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene

4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene (PubChem CID 125465627) has the molecular formula C18H19BrF2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene
PubChem CID125465627
Molecular FormulaC18H19BrF2
Molecular Weight353.25 g/mol
Exact Mass352.06
IUPAC Name4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene
SMILESCc1ccc([C@@H](CCCBr)c2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C18H19BrF2/c1-12-5-6-14(10-13(12)2)16(4-3-9-19)15-7-8-17(20)18(21)11-15/h5-8,10-11,16H,3-4,9H2,1-2H3/t16-/m1/s1
InChIKeyOWVRNUUDPNFABL-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 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene 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-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene
CID 125465630
1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene
CID 125465586
4-[1-(3,4-dimethylphenyl)decyl]-1,2-dimethylbenzene
CID 23336050
4-(1-bromo-4-methylpentan-3-yl)-1-fluoro-2-methylbenzene
CID 82093450
3-(4-bromophenyl)-3-(3,4-difluorophenyl)-N-methylpropan-1-amine
CID 71182610
4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 63431448
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439681
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
4-(1-bromopropan-2-yl)-1,2-difluorobenzene
CID 66469255
1-(3,4-difluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105372805
1,2-difluoro-4-methylbenzene;ethane;1,2,4-trimethylbenzene
CID 143200247
4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene
CID 82085666

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene (CID 125465627) is 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene is Cc1ccc([C@@H](CCCBr)c2ccc(F)c(F)c2)cc1C.
What is the InChIKey of 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene?
The InChIKey is OWVRNUUDPNFABL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19BrF2/c1-12-5-6-14(10-13(12)2)16(4-3-9-19)15-7-8-17(20)18(21)11-15/h5-8,10-11,16H,3-4,9H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene?
4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene 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 4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene is sourced from PubChem (CID 125465627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).