1-(3-bromopropyl)-3-fluoro-2-methoxybenzene

C10H12BrFO — CID 118853515

IUPAC1-(3-bromopropyl)-3-fluoro-2-methoxybenzene
SMILESCOc1c(F)cccc1CCCBr
InChIInChI=1S/C10H12BrFO/c1-13-10-8(5-3-7-11)4-2-6-9(10)12/h2,4,6H,3,5,7H2,1H3
InChIKeyBBDXZXRQAFZTPA-UHFFFAOYSA-N
MW247.11 g/mol
LogP3.16
Rot. Bonds4

About 1-(3-bromopropyl)-3-fluoro-2-methoxybenzene

1-(3-bromopropyl)-3-fluoro-2-methoxybenzene (PubChem CID 118853515) has the molecular formula C10H12BrFO and a molecular weight of 247.11 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-fluoro-2-methoxybenzene
PubChem CID118853515
Molecular FormulaC10H12BrFO
Molecular Weight247.11 g/mol
Exact Mass246.01
IUPAC Name1-(3-bromopropyl)-3-fluoro-2-methoxybenzene
SMILESCOc1c(F)cccc1CCCBr
InChIInChI=1S/C10H12BrFO/c1-13-10-8(5-3-7-11)4-2-6-9(10)12/h2,4,6H,3,5,7H2,1H3
InChIKeyBBDXZXRQAFZTPA-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene
CID 118842066
1-(3-bromopropyl)-2-fluoro-3-methoxybenzene
CID 82812209
1-(3-bromopropyl)-2,3-difluorobenzene
CID 53433974
1-[3-(3-fluoro-2-methoxyphenyl)propyl]-4-methylpiperazine
CID 170862945
1-(3-bromopropyl)-6-methoxynaphthalene
CID 11514645
2-(3-fluoro-2-methoxyphenyl)acetonitrile
CID 46737695
2-bromo-1-(3-bromopropyl)-3-methoxybenzene
CID 119022579
1-(3-bromopropyl)-3-ethyl-2-fluorobenzene
CID 166641849
3-(3-bromopropyl)-2-fluorophenol
CID 131093499
1-bromo-3-(3-bromopropyl)-2-(trifluoromethoxy)benzene
CID 119022374
2-(3-bromopropyl)-1-(chloromethyl)-3-fluorobenzene
CID 131342110
3-(4-aminobutyl)-2-methoxyphenol
CID 117285526

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-fluoro-2-methoxybenzene?
The IUPAC name of 1-(3-bromopropyl)-3-fluoro-2-methoxybenzene (CID 118853515) is 1-(3-bromopropyl)-3-fluoro-2-methoxybenzene.
What is the SMILES notation for 1-(3-bromopropyl)-3-fluoro-2-methoxybenzene?
The canonical SMILES for 1-(3-bromopropyl)-3-fluoro-2-methoxybenzene is COc1c(F)cccc1CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-3-fluoro-2-methoxybenzene?
The InChIKey is BBDXZXRQAFZTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO/c1-13-10-8(5-3-7-11)4-2-6-9(10)12/h2,4,6H,3,5,7H2,1H3.
What are the key properties of 1-(3-bromopropyl)-3-fluoro-2-methoxybenzene?
1-(3-bromopropyl)-3-fluoro-2-methoxybenzene has a molecular weight of 247.11 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-fluoro-2-methoxybenzene is sourced from PubChem (CID 118853515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).