1-(bromomethyl)-2-fluoro-3-octoxybenzene

C15H22BrFO — CID 19033781

IUPAC1-(bromomethyl)-2-fluoro-3-octoxybenzene
SMILESCCCCCCCCOc1cccc(CBr)c1F
InChIInChI=1S/C15H22BrFO/c1-2-3-4-5-6-7-11-18-14-10-8-9-13(12-16)15(14)17/h8-10H,2-7,11-12H2,1H3
InChIKeyBAHPQNXWJIOZAZ-UHFFFAOYSA-N
MW317.24 g/mol
LogP5.46
Rot. Bonds9

About 1-(bromomethyl)-2-fluoro-3-octoxybenzene

1-(bromomethyl)-2-fluoro-3-octoxybenzene (PubChem CID 19033781) has the molecular formula C15H22BrFO and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-(bromomethyl)-2-fluoro-3-octoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-fluoro-3-octoxybenzene
PubChem CID19033781
Molecular FormulaC15H22BrFO
Molecular Weight317.24 g/mol
Exact Mass316.08
IUPAC Name1-(bromomethyl)-2-fluoro-3-octoxybenzene
SMILESCCCCCCCCOc1cccc(CBr)c1F
InChIInChI=1S/C15H22BrFO/c1-2-3-4-5-6-7-11-18-14-10-8-9-13(12-16)15(14)17/h8-10H,2-7,11-12H2,1H3
InChIKeyBAHPQNXWJIOZAZ-UHFFFAOYSA-N
XLogP5.46
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 ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-2-fluoro-3-octoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
1-dodecoxy-2,3-difluorobenzene
CID 15854521
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethenyl]-3-octoxybenzene
CID 54508553
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
ethane;1-ethyl-3-hexoxy-2-methylbenzene;propane
CID 145227676
1-ethyl-2-heptoxybenzene
CID 22723794
1,2,3-trihexadecoxybenzene
CID 15518170

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-fluoro-3-octoxybenzene?
The IUPAC name of 1-(bromomethyl)-2-fluoro-3-octoxybenzene (CID 19033781) is 1-(bromomethyl)-2-fluoro-3-octoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-2-fluoro-3-octoxybenzene?
The canonical SMILES for 1-(bromomethyl)-2-fluoro-3-octoxybenzene is CCCCCCCCOc1cccc(CBr)c1F.
What is the InChIKey of 1-(bromomethyl)-2-fluoro-3-octoxybenzene?
The InChIKey is BAHPQNXWJIOZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFO/c1-2-3-4-5-6-7-11-18-14-10-8-9-13(12-16)15(14)17/h8-10H,2-7,11-12H2,1H3.
What are the key properties of 1-(bromomethyl)-2-fluoro-3-octoxybenzene?
1-(bromomethyl)-2-fluoro-3-octoxybenzene has a molecular weight of 317.24 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-fluoro-3-octoxybenzene is sourced from PubChem (CID 19033781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).