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

C15H22BrFO — CID 79702505

IUPAC1-bromo-3-fluoro-5-(octoxymethyl)benzene
SMILESCCCCCCCCOCc1cc(F)cc(Br)c1
InChIInChI=1S/C15H22BrFO/c1-2-3-4-5-6-7-8-18-12-13-9-14(16)11-15(17)10-13/h9-11H,2-8,12H2,1H3
InChIKeyQGJKBQVROYXIGU-UHFFFAOYSA-N
MW317.24 g/mol
LogP5.47
Rot. Bonds9

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

1-bromo-3-fluoro-5-(octoxymethyl)benzene (PubChem CID 79702505) has the molecular formula C15H22BrFO and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-(octoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-(octoxymethyl)benzene
PubChem CID79702505
Molecular FormulaC15H22BrFO
Molecular Weight317.24 g/mol
Exact Mass316.08
IUPAC Name1-bromo-3-fluoro-5-(octoxymethyl)benzene
SMILESCCCCCCCCOCc1cc(F)cc(Br)c1
InChIInChI=1S/C15H22BrFO/c1-2-3-4-5-6-7-8-18-12-13-9-14(16)11-15(17)10-13/h9-11H,2-8,12H2,1H3
InChIKeyQGJKBQVROYXIGU-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.24
LogP ≤ 55.47
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-(propoxymethyl)benzene
CID 79701687
3-fluoro-5-(octoxymethyl)aniline
CID 112646497
2,6-dibromo-4-(hexoxymethyl)pyridine
CID 11002629
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
3-bromo-5-(2-butoxyethoxymethyl)aniline
CID 103350307
4-bromo-2-fluoro-1-(heptoxymethyl)benzene
CID 63457543
1-bromo-3-fluoro-5-(2-phenoxyethoxymethyl)benzene
CID 79701276
5-(butoxymethyl)-1,2,3-trifluorobenzene
CID 91719120
[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]-trimethylstannane
CID 15879860
4-(hexoxymethyl)-2,6-diiodopyridine
CID 11525108
1-(4-bromophenyl)-3-(hexoxymethyl)-5-(4-iodophenyl)benzene
CID 15890784

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-(octoxymethyl)benzene?
The IUPAC name of 1-bromo-3-fluoro-5-(octoxymethyl)benzene (CID 79702505) is 1-bromo-3-fluoro-5-(octoxymethyl)benzene.
What is the SMILES notation for 1-bromo-3-fluoro-5-(octoxymethyl)benzene?
The canonical SMILES for 1-bromo-3-fluoro-5-(octoxymethyl)benzene is CCCCCCCCOCc1cc(F)cc(Br)c1.
What is the InChIKey of 1-bromo-3-fluoro-5-(octoxymethyl)benzene?
The InChIKey is QGJKBQVROYXIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFO/c1-2-3-4-5-6-7-8-18-12-13-9-14(16)11-15(17)10-13/h9-11H,2-8,12H2,1H3.
What are the key properties of 1-bromo-3-fluoro-5-(octoxymethyl)benzene?
1-bromo-3-fluoro-5-(octoxymethyl)benzene has a molecular weight of 317.24 g/mol, XLogP of 5.47, 9 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-(octoxymethyl)benzene is sourced from PubChem (CID 79702505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).