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

C16H15BrClF — CID 114860167

IUPAC1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene
SMILESFc1cc(Cl)ccc1CCCC(Br)c1ccccc1
InChIInChI=1S/C16H15BrClF/c17-15(12-5-2-1-3-6-12)8-4-7-13-9-10-14(18)11-16(13)19/h1-3,5-6,9-11,15H,4,7-8H2
InChIKeyWBJRDWCWKCXAOE-UHFFFAOYSA-N
MW341.65 g/mol
LogP5.94
Rot. Bonds5

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

1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene (PubChem CID 114860167) has the molecular formula C16H15BrClF and a molecular weight of 341.65 g/mol. Its IUPAC name is 1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene
PubChem CID114860167
Molecular FormulaC16H15BrClF
Molecular Weight341.65 g/mol
Exact Mass340.00
IUPAC Name1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene
SMILESFc1cc(Cl)ccc1CCCC(Br)c1ccccc1
InChIInChI=1S/C16H15BrClF/c17-15(12-5-2-1-3-6-12)8-4-7-13-9-10-14(18)11-16(13)19/h1-3,5-6,9-11,15H,4,7-8H2
InChIKeyWBJRDWCWKCXAOE-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.65
LogP ≤ 55.94
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-(4-chloro-2-fluorophenyl)-1-phenylbutan-1-ol
CID 114860116
2-(3-bromo-3-phenylpropyl)-4-chloro-1-fluorobenzene
CID 103049485
1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene
CID 114860163
2-(3-bromo-3-phenylpropyl)-1,4-difluorobenzene
CID 55192833
4-(4-bromo-4-phenylbutyl)-1,2-dichlorobenzene
CID 64506775
1-(3-bromo-3-phenylpropyl)-4-chlorobenzene
CID 63472364
2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene
CID 64508120
6-(4-chloro-2-fluorophenyl)-N-methylhexan-3-amine
CID 114860039
3-(4-chloro-2-fluorophenyl)propan-1-ol
CID 53425229
4-chloro-2-fluoro-1-[2-[4-[(2S)-2-fluoro-2-phenylethyl]phenyl]ethyl]benzene
CID 71103035
4-(5-bromo-2-fluorophenyl)-1-phenylbutan-1-amine
CID 64505603
1-(4-chloro-2-fluorophenyl)-N-methylheptan-4-amine
CID 114860033

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene?
The IUPAC name of 1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene (CID 114860167) is 1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene is Fc1cc(Cl)ccc1CCCC(Br)c1ccccc1.
What is the InChIKey of 1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene?
The InChIKey is WBJRDWCWKCXAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF/c17-15(12-5-2-1-3-6-12)8-4-7-13-9-10-14(18)11-16(13)19/h1-3,5-6,9-11,15H,4,7-8H2.
What are the key properties of 1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene?
1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene has a molecular weight of 341.65 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene is sourced from PubChem (CID 114860167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).