1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene

C12H16BrFO — CID 65000075

IUPAC1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene
SMILESCCC(CBr)COCc1ccccc1F
InChIInChI=1S/C12H16BrFO/c1-2-10(7-13)8-15-9-11-5-3-4-6-12(11)14/h3-6,10H,2,7-9H2,1H3
InChIKeyWXHUWUNERNBWCL-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.76
Rot. Bonds6

About 1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene

1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene (PubChem CID 65000075) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene
PubChem CID65000075
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene
SMILESCCC(CBr)COCc1ccccc1F
InChIInChI=1S/C12H16BrFO/c1-2-10(7-13)8-15-9-11-5-3-4-6-12(11)14/h3-6,10H,2,7-9H2,1H3
InChIKeyWXHUWUNERNBWCL-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.76
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-fluoro-2-(2-methylbutoxymethyl)benzene
CID 91704394
1-[2-(bromomethyl)butyl]-2-fluorobenzene
CID 66041853
1-fluoro-2-[(2-fluorophenyl)methoxymethyl]benzene
CID 67509440
1-[(2-fluorophenyl)methoxy]-N-propylbutan-2-amine
CID 63935309
1-(2-ethylbutyl)-2-fluorobenzene
CID 139973427
(2R)-1-(dibutylamino)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 2314442
1-[(2-fluorophenyl)methoxy]-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 61469296
2-[(2-fluorophenyl)methoxy]-1-phenylethanol
CID 63937773
2-[(2-fluorophenyl)methoxy]-1-(4-methylphenyl)ethanamine
CID 63936123
N-[2-[(2-fluorophenyl)methoxy]ethyl]pentan-3-amine
CID 63937396
1-fluoro-2-(methoxymethoxymethyl)benzene
CID 10920940
1-[(2-fluorophenyl)methoxy]-3-(propylamino)propan-2-ol
CID 60634200

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene (CID 65000075) is 1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene is CCC(CBr)COCc1ccccc1F.
What is the InChIKey of 1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene?
The InChIKey is WXHUWUNERNBWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c1-2-10(7-13)8-15-9-11-5-3-4-6-12(11)14/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene?
1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene has a molecular weight of 275.16 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene is sourced from PubChem (CID 65000075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).