4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene

C18H20BrF — CID 125465630

IUPAC4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene
SMILESCc1ccc([C@H](CCCBr)c2cccc(F)c2)cc1C
InChIInChI=1S/C18H20BrF/c1-13-8-9-16(11-14(13)2)18(7-4-10-19)15-5-3-6-17(20)12-15/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3/t18-/m1/s1
InChIKeyPFUZVJMEDPARPX-GOSISDBHSA-N
MW335.26 g/mol
LogP5.75
Rot. Bonds5

About 4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene

4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene (PubChem CID 125465630) has the molecular formula C18H20BrF and a molecular weight of 335.26 g/mol. Its IUPAC name is 4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene
PubChem CID125465630
Molecular FormulaC18H20BrF
Molecular Weight335.26 g/mol
Exact Mass334.07
IUPAC Name4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene
SMILESCc1ccc([C@H](CCCBr)c2cccc(F)c2)cc1C
InChIInChI=1S/C18H20BrF/c1-13-8-9-16(11-14(13)2)18(7-4-10-19)15-5-3-6-17(20)12-15/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3/t18-/m1/s1
InChIKeyPFUZVJMEDPARPX-GOSISDBHSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-4-bromo-1-(3,4-difluorophenyl)butyl]-1,2-dimethylbenzene
CID 125465627
1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene
CID 125465586
[(3,4-dimethylphenyl)-(3-fluorophenyl)methyl]hydrazine
CID 105193094
N-[(3,4-dimethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43494013
4-[1-(3,4-dimethylphenyl)decyl]-1,2-dimethylbenzene
CID 23336050
1-(1,5-dibromopentan-3-yl)-3-fluorobenzene
CID 139789232
3-(5-fluoro-2-methylphenyl)-3-(3-fluorophenyl)propan-1-amine
CID 22708367
1-(1-bromopropyl)-3-fluorobenzene
CID 70101936
2-(3,4-dimethylphenyl)-2-(4-fluorophenyl)ethanamine
CID 82023265
1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene
CID 125465352
3,3-bis(3-fluorophenyl)-N-(1-phenylpropyl)propan-1-amine
CID 20642678
1-(3,4-dimethylphenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 43480184

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene (CID 125465630) is 4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene is Cc1ccc([C@H](CCCBr)c2cccc(F)c2)cc1C.
What is the InChIKey of 4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene?
The InChIKey is PFUZVJMEDPARPX-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20BrF/c1-13-8-9-16(11-14(13)2)18(7-4-10-19)15-5-3-6-17(20)12-15/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene?
4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene has a molecular weight of 335.26 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene is sourced from PubChem (CID 125465630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).