4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene

C17H17BrClFO — CID 66036394

IUPAC4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene
SMILESCOc1ccc(CC(CCl)Cc2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H17BrClFO/c1-21-16-5-2-12(3-6-16)8-13(11-19)9-14-10-15(18)4-7-17(14)20/h2-7,10,13H,8-9,11H2,1H3
InChIKeyQEQLFRYIUIDHCC-UHFFFAOYSA-N
MW371.68 g/mol
LogP5.24
Rot. Bonds6

About 4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene

4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene (PubChem CID 66036394) has the molecular formula C17H17BrClFO and a molecular weight of 371.68 g/mol. Its IUPAC name is 4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene
PubChem CID66036394
Molecular FormulaC17H17BrClFO
Molecular Weight371.68 g/mol
Exact Mass370.01
IUPAC Name4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene
SMILESCOc1ccc(CC(CCl)Cc2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H17BrClFO/c1-21-16-5-2-12(3-6-16)8-13(11-19)9-14-10-15(18)4-7-17(14)20/h2-7,10,13H,8-9,11H2,1H3
InChIKeyQEQLFRYIUIDHCC-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.68
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-fluorobenzene
CID 66049693
4-bromo-2-[2-(chloromethyl)pentyl]-1-fluorobenzene
CID 66035206
2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene
CID 66034057
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
2-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)-N-methylpropan-1-amine
CID 62515735
2-(5-bromo-2-fluorophenyl)-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 62607697
4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene
CID 114861945
2-(5-bromo-2-fluorophenyl)-1-(2,4-dimethoxyphenyl)ethanol
CID 65150727
1-(5-bromo-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-ol
CID 55096280
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
CID 102621311
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
CID 79711318

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene?
The IUPAC name of 4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene (CID 66036394) is 4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene is COc1ccc(CC(CCl)Cc2cc(Br)ccc2F)cc1.
What is the InChIKey of 4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene?
The InChIKey is QEQLFRYIUIDHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFO/c1-21-16-5-2-12(3-6-16)8-13(11-19)9-14-10-15(18)4-7-17(14)20/h2-7,10,13H,8-9,11H2,1H3.
What are the key properties of 4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene?
4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene has a molecular weight of 371.68 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene is sourced from PubChem (CID 66036394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).