[(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene

C10H12BrFO — CID 14507948

IUPAC[(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene
SMILESCOC[C@H](Br)[C@H](F)c1ccccc1
InChIInChI=1S/C10H12BrFO/c1-13-7-9(11)10(12)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10+/m0/s1
InChIKeyRBMSNOXOSSESLK-VHSXEESVSA-N
MW247.11 g/mol
LogP3.11
Rot. Bonds4

About [(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene

[(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene (PubChem CID 14507948) has the molecular formula C10H12BrFO and a molecular weight of 247.11 g/mol. Its IUPAC name is [(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene.

Molecular Properties

Compound Name[(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene
PubChem CID14507948
Molecular FormulaC10H12BrFO
Molecular Weight247.11 g/mol
Exact Mass246.01
IUPAC Name[(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene
SMILESCOC[C@H](Br)[C@H](F)c1ccccc1
InChIInChI=1S/C10H12BrFO/c1-13-7-9(11)10(12)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10+/m0/s1
InChIKeyRBMSNOXOSSESLK-VHSXEESVSA-N
XLogP3.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 53.11
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

Methyl phenethyl ether
CID 19089
(3-Ethoxypropyl)benzene
CID 79929
1-Bromo-4-(2-methoxyethyl)benzene
CID 21995717
1-(1-Bromoethyl)-4-fluorobenzene
CID 13389030
Benzene, (3-propoxypropyl)-
CID 84329
2-Bromophenethyl methyl ether
CID 5151997
1-Bromo-3-(2-methoxyethyl)benzene
CID 67542814
1-[4-[(6-Bromohexyl)oxy]butyl]benzene
CID 11012439
1-Methoxy-3-phenylpropane
CID 576410
2-Fluorophenethyl alcohol, methyl ether
CID 53917697
1-Fluoro-4-(2-methoxyethyl)benzene
CID 57143059
2-Bromo-2-phenylethanol
CID 578332

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene?
The IUPAC name of [(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene (CID 14507948) is [(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene.
What is the SMILES notation for [(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene?
The canonical SMILES for [(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene is COC[C@H](Br)[C@H](F)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene?
The InChIKey is RBMSNOXOSSESLK-VHSXEESVSA-N. The full InChI is InChI=1S/C10H12BrFO/c1-13-7-9(11)10(12)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10+/m0/s1.
What are the key properties of [(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene?
[(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene has a molecular weight of 247.11 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene is sourced from PubChem (CID 14507948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).