2-[bromo(fluoro)methyl]-4-ethylhex-1-ene

C9H16BrF — CID 167149848

IUPAC2-[bromo(fluoro)methyl]-4-ethylhex-1-ene
SMILESC=C(CC(CC)CC)C(F)Br
InChIInChI=1S/C9H16BrF/c1-4-8(5-2)6-7(3)9(10)11/h8-9H,3-6H2,1-2H3
InChIKeyLWUFOAOFFGKIMA-UHFFFAOYSA-N
MW223.13 g/mol
LogP4.06
Rot. Bonds5

About 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene

2-[bromo(fluoro)methyl]-4-ethylhex-1-ene (PubChem CID 167149848) has the molecular formula C9H16BrF and a molecular weight of 223.13 g/mol. Its IUPAC name is 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene.

Molecular Properties

Compound Name2-[bromo(fluoro)methyl]-4-ethylhex-1-ene
PubChem CID167149848
Molecular FormulaC9H16BrF
Molecular Weight223.13 g/mol
Exact Mass222.04
IUPAC Name2-[bromo(fluoro)methyl]-4-ethylhex-1-ene
SMILESC=C(CC(CC)CC)C(F)Br
InChIInChI=1S/C9H16BrF/c1-4-8(5-2)6-7(3)9(10)11/h8-9H,3-6H2,1-2H3
InChIKeyLWUFOAOFFGKIMA-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.13
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene 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

6-Bromo-2,3,3-trimethyl-1-hexene
CID 15049545
1-Bromo-6-fluoro-4,7-dimethyloct-3-ene
CID 123565205
(3R)-3-(2-bromoethyl)-2-methylhepta-1,6-diene
CID 15609390
(6R)-8-bromo-2,6-dimethyloct-1-ene
CID 95240088
9-Bromo-2,6-dimethylnon-1-ene
CID 129749791
(4r)-6-Bromo-2-(bromomethyl)-4-methylhex-1-ene
CID 129756691
2-(Bromomethyl)-5-methylhex-1-ene
CID 86147997
4-Bromo-2,3,5,5-tetramethylhex-1-ene
CID 129987900
8-Bromo-2,6-dimethyloct-1-ene
CID 2750411
3-(Bromomethyl)-2-methyl-1,6-heptadiene
CID 15714449
2-(Ethylbromanuidylmethyl)-4,4-dimethylhex-1-ene
CID 20730778
6-Bromo-2,5-dimethylhex-1-ene
CID 21399079

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene?
The IUPAC name of 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene (CID 167149848) is 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene.
What is the SMILES notation for 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene?
The canonical SMILES for 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene is C=C(CC(CC)CC)C(F)Br.
What is the InChIKey of 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene?
The InChIKey is LWUFOAOFFGKIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF/c1-4-8(5-2)6-7(3)9(10)11/h8-9H,3-6H2,1-2H3.
What are the key properties of 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene?
2-[bromo(fluoro)methyl]-4-ethylhex-1-ene has a molecular weight of 223.13 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(fluoro)methyl]-4-ethylhex-1-ene is sourced from PubChem (CID 167149848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).