1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene

C12H16BrFO — CID 65012281

IUPAC1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene
SMILESCC(C)C(CBr)COc1cccc(F)c1
InChIInChI=1S/C12H16BrFO/c1-9(2)10(7-13)8-15-12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJIARXFJUNHVLGD-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.87
Rot. Bonds5

About 1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene

1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene (PubChem CID 65012281) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene
PubChem CID65012281
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene
SMILESCC(C)C(CBr)COc1cccc(F)c1
InChIInChI=1S/C12H16BrFO/c1-9(2)10(7-13)8-15-12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJIARXFJUNHVLGD-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.87
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-(3-fluorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262538
2-[2-(bromomethyl)-3-methylbutoxy]naphthalene
CID 65012394
2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
CID 65011718
N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide
CID 65011994
1-(3-fluorophenoxy)-N-propan-2-ylpropan-2-amine
CID 115905482
1-(3-fluorophenoxy)propan-2-ylhydrazine
CID 82280988
1-[2-(bromomethyl)-3-methylbutoxy]-4-ethoxybenzene
CID 65011648
4-(3-fluorophenoxy)butane-1,3-diol
CID 117236747
2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene
CID 65011768
3-(3-fluorophenoxy)-2-methoxypropan-1-amine
CID 105452028
4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
CID 65012167
1-amino-3-(3-fluorophenoxy)propan-2-ol
CID 16784461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene (CID 65012281) is 1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene is CC(C)C(CBr)COc1cccc(F)c1.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene?
The InChIKey is JIARXFJUNHVLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c1-9(2)10(7-13)8-15-12-5-3-4-11(14)6-12/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene?
1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene has a molecular weight of 275.16 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutoxy]-3-fluorobenzene is sourced from PubChem (CID 65012281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).