1-bromo-3-fluoro-5-(propoxymethyl)benzene

C10H12BrFO — CID 79701687

IUPAC1-bromo-3-fluoro-5-(propoxymethyl)benzene
SMILESCCCOCc1cc(F)cc(Br)c1
InChIInChI=1S/C10H12BrFO/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6H,2-3,7H2,1H3
InChIKeyANGFQCOOOAMZOT-UHFFFAOYSA-N
MW247.11 g/mol
LogP3.51
Rot. Bonds4

About 1-bromo-3-fluoro-5-(propoxymethyl)benzene

1-bromo-3-fluoro-5-(propoxymethyl)benzene (PubChem CID 79701687) has the molecular formula C10H12BrFO and a molecular weight of 247.11 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-(propoxymethyl)benzene
PubChem CID79701687
Molecular FormulaC10H12BrFO
Molecular Weight247.11 g/mol
Exact Mass246.01
IUPAC Name1-bromo-3-fluoro-5-(propoxymethyl)benzene
SMILESCCCOCc1cc(F)cc(Br)c1
InChIInChI=1S/C10H12BrFO/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6H,2-3,7H2,1H3
InChIKeyANGFQCOOOAMZOT-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684
1-bromo-3-fluoro-5-(octoxymethyl)benzene
CID 79702505
3-bromo-5-(propoxymethyl)aniline
CID 103350334
1-bromo-3-fluoro-5-(2-phenoxyethoxymethyl)benzene
CID 79701276
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-propoxypropan-2-amine
CID 79709539
1-bromo-3-(propoxymethyl)benzene
CID 57057286
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
2-[(3,5-difluorophenyl)methoxy]-N-ethylethanamine
CID 105404471
1-bromo-3-fluoro-5-[(4-fluorophenoxy)methyl]benzene
CID 79702949
1-bromo-3-fluoro-5-(fluoromethyl)benzene
CID 118045958
3-bromo-5-(2-butoxyethoxymethyl)aniline
CID 103350307
3-fluoro-5-(octoxymethyl)aniline
CID 112646497

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-(propoxymethyl)benzene?
The IUPAC name of 1-bromo-3-fluoro-5-(propoxymethyl)benzene (CID 79701687) is 1-bromo-3-fluoro-5-(propoxymethyl)benzene.
What is the SMILES notation for 1-bromo-3-fluoro-5-(propoxymethyl)benzene?
The canonical SMILES for 1-bromo-3-fluoro-5-(propoxymethyl)benzene is CCCOCc1cc(F)cc(Br)c1.
What is the InChIKey of 1-bromo-3-fluoro-5-(propoxymethyl)benzene?
The InChIKey is ANGFQCOOOAMZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6H,2-3,7H2,1H3.
What are the key properties of 1-bromo-3-fluoro-5-(propoxymethyl)benzene?
1-bromo-3-fluoro-5-(propoxymethyl)benzene has a molecular weight of 247.11 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-(propoxymethyl)benzene is sourced from PubChem (CID 79701687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).