1-[2-(bromomethyl)butyl]-2-fluorobenzene

C11H14BrF — CID 66041853

IUPAC1-[2-(bromomethyl)butyl]-2-fluorobenzene
SMILESCCC(CBr)Cc1ccccc1F
InChIInChI=1S/C11H14BrF/c1-2-9(8-12)7-10-5-3-4-6-11(10)13/h3-6,9H,2,7-8H2,1H3
InChIKeyUMMLJDPKVCUXPH-UHFFFAOYSA-N
MW245.13 g/mol
LogP3.79
Rot. Bonds4

About 1-[2-(bromomethyl)butyl]-2-fluorobenzene

1-[2-(bromomethyl)butyl]-2-fluorobenzene (PubChem CID 66041853) has the molecular formula C11H14BrF and a molecular weight of 245.13 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butyl]-2-fluorobenzene
PubChem CID66041853
Molecular FormulaC11H14BrF
Molecular Weight245.13 g/mol
Exact Mass244.03
IUPAC Name1-[2-(bromomethyl)butyl]-2-fluorobenzene
SMILESCCC(CBr)Cc1ccccc1F
InChIInChI=1S/C11H14BrF/c1-2-9(8-12)7-10-5-3-4-6-11(10)13/h3-6,9H,2,7-8H2,1H3
InChIKeyUMMLJDPKVCUXPH-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 53.79
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

1-(2-ethylbutyl)-2-fluorobenzene
CID 139973427
1-[2-(bromomethyl)butoxymethyl]-2-fluorobenzene
CID 65000075
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene
CID 83143186
1-(3-bromo-2-methylpentyl)-2-fluorobenzene
CID 63561092
1-fluoro-2-[2-[1-(2-fluorophenyl)butan-2-yldisulfanyl]butyl]benzene
CID 87128788
methyl 4-[(2-fluorophenyl)methyl]hexanoate
CID 174497921
1-(3-bromo-2-phenylpropyl)-2-fluorobenzene
CID 66043262
1-[1-bromo-3-(2-fluorophenyl)propan-2-yl]-2-fluorobenzene
CID 79454615
1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984618
2-[(2-bromophenyl)methyl]-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 63522301
3-[(2-fluorophenyl)methyl]pentan-2-amine
CID 60999151
1-[2-(chloromethyl)butyl]-2,3-difluorobenzene
CID 66036130

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butyl]-2-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)butyl]-2-fluorobenzene (CID 66041853) is 1-[2-(bromomethyl)butyl]-2-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)butyl]-2-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)butyl]-2-fluorobenzene is CCC(CBr)Cc1ccccc1F.
What is the InChIKey of 1-[2-(bromomethyl)butyl]-2-fluorobenzene?
The InChIKey is UMMLJDPKVCUXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF/c1-2-9(8-12)7-10-5-3-4-6-11(10)13/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1-[2-(bromomethyl)butyl]-2-fluorobenzene?
1-[2-(bromomethyl)butyl]-2-fluorobenzene has a molecular weight of 245.13 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butyl]-2-fluorobenzene is sourced from PubChem (CID 66041853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).