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

C17H18ClFO — CID 66036179

IUPAC1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
SMILESCOc1ccc(CC(CCl)Cc2cccc(F)c2)cc1
InChIInChI=1S/C17H18ClFO/c1-20-17-7-5-13(6-8-17)9-15(12-18)10-14-3-2-4-16(19)11-14/h2-8,11,15H,9-10,12H2,1H3
InChIKeyMICWJLZOAPBHCD-UHFFFAOYSA-N
MW292.78 g/mol
LogP4.47
Rot. Bonds6

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

1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene (PubChem CID 66036179) has the molecular formula C17H18ClFO and a molecular weight of 292.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
PubChem CID66036179
Molecular FormulaC17H18ClFO
Molecular Weight292.78 g/mol
Exact Mass292.10
IUPAC Name1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
SMILESCOc1ccc(CC(CCl)Cc2cccc(F)c2)cc1
InChIInChI=1S/C17H18ClFO/c1-20-17-7-5-13(6-8-17)9-15(12-18)10-14-3-2-4-16(19)11-14/h2-8,11,15H,9-10,12H2,1H3
InChIKeyMICWJLZOAPBHCD-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.78
LogP ≤ 54.47
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

1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376013
1-[2-(chloromethyl)pentyl]-3-fluorobenzene
CID 66034090
(2R)-N-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)propan-2-amine
CID 7443154
2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376010
4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene
CID 66036394
4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene
CID 114861945
1-(3,5-dimethoxyphenyl)-2-(3-fluorophenyl)ethanol
CID 63016216
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
CID 66050539
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3-methoxybenzene
CID 63016090

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene (CID 66036179) is 1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene is COc1ccc(CC(CCl)Cc2cccc(F)c2)cc1.
What is the InChIKey of 1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene?
The InChIKey is MICWJLZOAPBHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO/c1-20-17-7-5-13(6-8-17)9-15(12-18)10-14-3-2-4-16(19)11-14/h2-8,11,15H,9-10,12H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene?
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene has a molecular weight of 292.78 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene is sourced from PubChem (CID 66036179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).