1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene

C15H22BrF — CID 66050230

IUPAC1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene
SMILESCCCCC(CC)(CBr)Cc1cccc(F)c1
InChIInChI=1S/C15H22BrF/c1-3-5-9-15(4-2,12-16)11-13-7-6-8-14(17)10-13/h6-8,10H,3-5,9,11-12H2,1-2H3
InChIKeyRQMBXSAJHMNUIG-UHFFFAOYSA-N
MW301.24 g/mol
LogP5.35
Rot. Bonds7

About 1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene

1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene (PubChem CID 66050230) has the molecular formula C15H22BrF and a molecular weight of 301.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene
PubChem CID66050230
Molecular FormulaC15H22BrF
Molecular Weight301.24 g/mol
Exact Mass300.09
IUPAC Name1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene
SMILESCCCCC(CC)(CBr)Cc1cccc(F)c1
InChIInChI=1S/C15H22BrF/c1-3-5-9-15(4-2,12-16)11-13-7-6-8-14(17)10-13/h6-8,10H,3-5,9,11-12H2,1-2H3
InChIKeyRQMBXSAJHMNUIG-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.24
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[(3-fluorophenyl)methyl]butan-1-ol
CID 66060199
1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene
CID 66050456
[4-(bromomethyl)-4-ethyloctyl]benzene
CID 66047831
N-tert-butyl-2-ethyl-2-[(3-fluorophenyl)methyl]butan-1-amine
CID 63507260
1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene
CID 66049793
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
acetylene;1-butyl-3-fluorobenzene
CID 142913636
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
2,2-diethylundecylbenzene
CID 151975771
2-ethyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylhexane-1,2-diamine
CID 63945546
N-ethyl-3-[(3-fluorophenyl)methyl]pentan-3-amine
CID 71052511
5-(bromomethyl)-5-ethyldecane
CID 66050234

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene (CID 66050230) is 1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene is CCCCC(CC)(CBr)Cc1cccc(F)c1.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene?
The InChIKey is RQMBXSAJHMNUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF/c1-3-5-9-15(4-2,12-16)11-13-7-6-8-14(17)10-13/h6-8,10H,3-5,9,11-12H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene?
1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene has a molecular weight of 301.24 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene is sourced from PubChem (CID 66050230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).