2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene

C17H17BrClFO — CID 66035027

IUPAC2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene
SMILESCOc1ccc(CC(CCl)Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C17H17BrClFO/c1-21-17-7-4-13(10-16(17)18)9-14(11-19)8-12-2-5-15(20)6-3-12/h2-7,10,14H,8-9,11H2,1H3
InChIKeyMHHJAXUASMQQGG-UHFFFAOYSA-N
MW371.68 g/mol
LogP5.24
Rot. Bonds6

About 2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene

2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene (PubChem CID 66035027) has the molecular formula C17H17BrClFO and a molecular weight of 371.68 g/mol. Its IUPAC name is 2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene
PubChem CID66035027
Molecular FormulaC17H17BrClFO
Molecular Weight371.68 g/mol
Exact Mass370.01
IUPAC Name2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene
SMILESCOc1ccc(CC(CCl)Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C17H17BrClFO/c1-21-17-7-4-13(10-16(17)18)9-14(11-19)8-12-2-5-15(20)6-3-12/h2-7,10,14H,8-9,11H2,1H3
InChIKeyMHHJAXUASMQQGG-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

2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
CID 66050769
2-bromo-4-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66035628
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methoxybenzene
CID 66033709
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
CID 66057473
2-(3-bromo-4-methoxyphenyl)-1-(2,4,6-trifluorophenyl)ethanol
CID 115779451
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
CID 105410889
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine
CID 115818090
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348422
2-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-fluorophenyl)propan-1-amine
CID 62531224

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene (CID 66035027) is 2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene is COc1ccc(CC(CCl)Cc2ccc(F)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene?
The InChIKey is MHHJAXUASMQQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFO/c1-21-17-7-4-13(10-16(17)18)9-14(11-19)8-12-2-5-15(20)6-3-12/h2-7,10,14H,8-9,11H2,1H3.
What are the key properties of 2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene?
2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene 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 2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene is sourced from PubChem (CID 66035027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).