1-(2-benzyl-3-bromopropyl)-3-fluorobenzene

C16H16BrF — CID 66047635

IUPAC1-(2-benzyl-3-bromopropyl)-3-fluorobenzene
SMILESFc1cccc(CC(CBr)Cc2ccccc2)c1
InChIInChI=1S/C16H16BrF/c17-12-15(9-13-5-2-1-3-6-13)10-14-7-4-8-16(18)11-14/h1-8,11,15H,9-10,12H2
InChIKeySJYQXHMUTVOQTM-UHFFFAOYSA-N
MW307.21 g/mol
LogP4.62
Rot. Bonds5

About 1-(2-benzyl-3-bromopropyl)-3-fluorobenzene

1-(2-benzyl-3-bromopropyl)-3-fluorobenzene (PubChem CID 66047635) has the molecular formula C16H16BrF and a molecular weight of 307.21 g/mol. Its IUPAC name is 1-(2-benzyl-3-bromopropyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(2-benzyl-3-bromopropyl)-3-fluorobenzene
PubChem CID66047635
Molecular FormulaC16H16BrF
Molecular Weight307.21 g/mol
Exact Mass306.04
IUPAC Name1-(2-benzyl-3-bromopropyl)-3-fluorobenzene
SMILESFc1cccc(CC(CBr)Cc2ccccc2)c1
InChIInChI=1S/C16H16BrF/c17-12-15(9-13-5-2-1-3-6-13)10-14-7-4-8-16(18)11-14/h1-8,11,15H,9-10,12H2
InChIKeySJYQXHMUTVOQTM-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 54.62
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

1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
5-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1H-indene
CID 66041314
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
CID 106734626
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66042915
2-bromo-1-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-4-fluorobenzene
CID 66041927
2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1,4-difluorobenzene
CID 66042131
(2R)-2-[1-(3-fluorophenyl)propan-2-ylamino]-3-phenylpropan-1-ol
CID 104926148
2-(3-fluorophenyl)-1-phenylethanamine;hydrochloride
CID 25032833
2-bromo-3-(3-fluorophenyl)propanamide
CID 104512961

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-3-bromopropyl)-3-fluorobenzene?
The IUPAC name of 1-(2-benzyl-3-bromopropyl)-3-fluorobenzene (CID 66047635) is 1-(2-benzyl-3-bromopropyl)-3-fluorobenzene.
What is the SMILES notation for 1-(2-benzyl-3-bromopropyl)-3-fluorobenzene?
The canonical SMILES for 1-(2-benzyl-3-bromopropyl)-3-fluorobenzene is Fc1cccc(CC(CBr)Cc2ccccc2)c1.
What is the InChIKey of 1-(2-benzyl-3-bromopropyl)-3-fluorobenzene?
The InChIKey is SJYQXHMUTVOQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF/c17-12-15(9-13-5-2-1-3-6-13)10-14-7-4-8-16(18)11-14/h1-8,11,15H,9-10,12H2.
What are the key properties of 1-(2-benzyl-3-bromopropyl)-3-fluorobenzene?
1-(2-benzyl-3-bromopropyl)-3-fluorobenzene has a molecular weight of 307.21 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-3-bromopropyl)-3-fluorobenzene is sourced from PubChem (CID 66047635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).