4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene

C13H18BrFO3 — CID 107691568

IUPAC4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene
SMILESCOCCCOCCOc1ccc(CBr)cc1F
InChIInChI=1S/C13H18BrFO3/c1-16-5-2-6-17-7-8-18-13-4-3-11(10-14)9-12(13)15/h3-4,9H,2,5-8,10H2,1H3
InChIKeySGGHAPVFDQEEBQ-UHFFFAOYSA-N
MW321.19 g/mol
LogP3.15
Rot. Bonds9

About 4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene

4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene (PubChem CID 107691568) has the molecular formula C13H18BrFO3 and a molecular weight of 321.19 g/mol. Its IUPAC name is 4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene
PubChem CID107691568
Molecular FormulaC13H18BrFO3
Molecular Weight321.19 g/mol
Exact Mass320.04
IUPAC Name4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene
SMILESCOCCCOCCOc1ccc(CBr)cc1F
InChIInChI=1S/C13H18BrFO3/c1-16-5-2-6-17-7-8-18-13-4-3-11(10-14)9-12(13)15/h3-4,9H,2,5-8,10H2,1H3
InChIKeySGGHAPVFDQEEBQ-UHFFFAOYSA-N
XLogP3.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107691649
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]propan-2-amine
CID 107693186
2-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 107692822
4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene
CID 63320546
N-[[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 107688280
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]ethanamine
CID 107692598
4-(bromomethyl)-2-fluoro-1-(3,3,3-trifluoropropoxy)benzene
CID 107691579
4-(bromomethyl)-1-cyclopropyl-2-(3-methoxypropoxy)benzene
CID 68572146
4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene
CID 107691526
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410324
1-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103413941

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene?
The IUPAC name of 4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene (CID 107691568) is 4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene.
What is the SMILES notation for 4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene?
The canonical SMILES for 4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene is COCCCOCCOc1ccc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene?
The InChIKey is SGGHAPVFDQEEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO3/c1-16-5-2-6-17-7-8-18-13-4-3-11(10-14)9-12(13)15/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene?
4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene has a molecular weight of 321.19 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene is sourced from PubChem (CID 107691568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).