1-(1-bromo-2-phenylbutyl)-4-fluorobenzene

C16H16BrF — CID 63437368

IUPAC1-(1-bromo-2-phenylbutyl)-4-fluorobenzene
SMILESCCC(c1ccccc1)C(Br)c1ccc(F)cc1
InChIInChI=1S/C16H16BrF/c1-2-15(12-6-4-3-5-7-12)16(17)13-8-10-14(18)11-9-13/h3-11,15-16H,2H2,1H3
InChIKeyPORTWZGHUMHTFG-UHFFFAOYSA-N
MW307.21 g/mol
LogP5.46
Rot. Bonds4

About 1-(1-bromo-2-phenylbutyl)-4-fluorobenzene

1-(1-bromo-2-phenylbutyl)-4-fluorobenzene (PubChem CID 63437368) has the molecular formula C16H16BrF and a molecular weight of 307.21 g/mol. Its IUPAC name is 1-(1-bromo-2-phenylbutyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(1-bromo-2-phenylbutyl)-4-fluorobenzene
PubChem CID63437368
Molecular FormulaC16H16BrF
Molecular Weight307.21 g/mol
Exact Mass306.04
IUPAC Name1-(1-bromo-2-phenylbutyl)-4-fluorobenzene
SMILESCCC(c1ccccc1)C(Br)c1ccc(F)cc1
InChIInChI=1S/C16H16BrF/c1-2-15(12-6-4-3-5-7-12)16(17)13-8-10-14(18)11-9-13/h3-11,15-16H,2H2,1H3
InChIKeyPORTWZGHUMHTFG-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.21
LogP ≤ 55.46
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

2-bromo-4-(1-bromo-2-phenylbutyl)-1-fluorobenzene
CID 79742324
1-(4-fluorophenyl)-N-methyl-2-phenylbutan-1-amine
CID 43481338
5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene
CID 65296612
3-(4-fluorophenyl)pentan-2-amine
CID 66437850
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
3-(4-fluorophenyl)heptan-4-amine
CID 83047471
N-ethyl-1-(4-fluorophenyl)-3-phenylpentan-2-amine
CID 115786119
(4-bromo-5-methylhexan-3-yl)benzene
CID 79298678
4-(4-fluorophenyl)-N-methylhexan-3-amine
CID 79307068
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
(1S,2R)-1-(4-fluorophenyl)-1,2-diphenylbutan-1-ol
CID 139051380

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-phenylbutyl)-4-fluorobenzene?
The IUPAC name of 1-(1-bromo-2-phenylbutyl)-4-fluorobenzene (CID 63437368) is 1-(1-bromo-2-phenylbutyl)-4-fluorobenzene.
What is the SMILES notation for 1-(1-bromo-2-phenylbutyl)-4-fluorobenzene?
The canonical SMILES for 1-(1-bromo-2-phenylbutyl)-4-fluorobenzene is CCC(c1ccccc1)C(Br)c1ccc(F)cc1.
What is the InChIKey of 1-(1-bromo-2-phenylbutyl)-4-fluorobenzene?
The InChIKey is PORTWZGHUMHTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF/c1-2-15(12-6-4-3-5-7-12)16(17)13-8-10-14(18)11-9-13/h3-11,15-16H,2H2,1H3.
What are the key properties of 1-(1-bromo-2-phenylbutyl)-4-fluorobenzene?
1-(1-bromo-2-phenylbutyl)-4-fluorobenzene has a molecular weight of 307.21 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-phenylbutyl)-4-fluorobenzene is sourced from PubChem (CID 63437368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).