1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene

C16H14BrClF2 — CID 66042283

IUPAC1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene
SMILESFc1ccc(CC(CBr)Cc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H14BrClF2/c17-10-12(7-11-1-4-14(19)5-2-11)8-13-3-6-15(20)9-16(13)18/h1-6,9,12H,7-8,10H2
InChIKeyQZJJQNYNXTXCTC-UHFFFAOYSA-N
MW359.64 g/mol
LogP5.41
Rot. Bonds5

About 1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene

1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene (PubChem CID 66042283) has the molecular formula C16H14BrClF2 and a molecular weight of 359.64 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene
PubChem CID66042283
Molecular FormulaC16H14BrClF2
Molecular Weight359.64 g/mol
Exact Mass357.99
IUPAC Name1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene
SMILESFc1ccc(CC(CBr)Cc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H14BrClF2/c17-10-12(7-11-1-4-14(19)5-2-11)8-13-3-6-15(20)9-16(13)18/h1-6,9,12H,7-8,10H2
InChIKeyQZJJQNYNXTXCTC-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 55.41
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-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1-chloro-4-fluorobenzene
CID 102621383
1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene
CID 66048101
1-[3-bromo-2-(bromomethyl)propyl]-4-fluorobenzene
CID 79452753
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene
CID 106870696
2-benzyl-3-(2-chloro-4-fluorophenyl)propan-1-ol
CID 66058724
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene
CID 103042082
1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene
CID 79711815
2-[(2-chloro-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propan-1-amine
CID 63496703
2-[(2-bromo-4-fluorophenyl)methyl]-3-(4-fluorophenyl)propan-1-amine
CID 62529583
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
CID 102621311
1-(2-chloro-4-fluorophenyl)-3-(4-ethylphenyl)-N-methylpropan-2-amine
CID 63419681

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene (CID 66042283) is 1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene is Fc1ccc(CC(CBr)Cc2ccc(F)cc2Cl)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene?
The InChIKey is QZJJQNYNXTXCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF2/c17-10-12(7-11-1-4-14(19)5-2-11)8-13-3-6-15(20)9-16(13)18/h1-6,9,12H,7-8,10H2.
What are the key properties of 1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene?
1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene has a molecular weight of 359.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene is sourced from PubChem (CID 66042283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).