1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene

C11H13Br2FO2 — CID 81114817

IUPAC1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
SMILESCOc1cc(CBr)cc(Br)c1OCCCF
InChIInChI=1S/C11H13Br2FO2/c1-15-10-6-8(7-12)5-9(13)11(10)16-4-2-3-14/h5-6H,2-4,7H2,1H3
InChIKeyMELBYTNHQXPEQT-UHFFFAOYSA-N
MW356.03 g/mol
LogP4.09
Rot. Bonds6

About 1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene

1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene (PubChem CID 81114817) has the molecular formula C11H13Br2FO2 and a molecular weight of 356.03 g/mol. Its IUPAC name is 1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
PubChem CID81114817
Molecular FormulaC11H13Br2FO2
Molecular Weight356.03 g/mol
Exact Mass353.93
IUPAC Name1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
SMILESCOc1cc(CBr)cc(Br)c1OCCCF
InChIInChI=1S/C11H13Br2FO2/c1-15-10-6-8(7-12)5-9(13)11(10)16-4-2-3-14/h5-6H,2-4,7H2,1H3
InChIKeyMELBYTNHQXPEQT-UHFFFAOYSA-N
XLogP4.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.03
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
CID 81114019
1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
CID 81113782
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
1-bromo-5-(bromomethyl)-3-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490499
1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
CID 43622757
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052
6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713067
(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
CID 7139506
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N,N-diethylethanamine
CID 43622229
6-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702470

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene?
The IUPAC name of 1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene (CID 81114817) is 1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene.
What is the SMILES notation for 1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene?
The canonical SMILES for 1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene is COc1cc(CBr)cc(Br)c1OCCCF.
What is the InChIKey of 1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene?
The InChIKey is MELBYTNHQXPEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2FO2/c1-15-10-6-8(7-12)5-9(13)11(10)16-4-2-3-14/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene?
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene has a molecular weight of 356.03 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene is sourced from PubChem (CID 81114817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).