1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol

C13H16BrFO — CID 104656402

IUPAC1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol
SMILESC=CCCC(C)(O)Cc1cccc(F)c1Br
InChIInChI=1S/C13H16BrFO/c1-3-4-8-13(2,16)9-10-6-5-7-11(15)12(10)14/h3,5-7,16H,1,4,8-9H2,2H3
InChIKeyFKUFNDWZSSJJHZ-UHFFFAOYSA-N
MW287.17 g/mol
LogP3.85
Rot. Bonds5

About 1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol

1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol (PubChem CID 104656402) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol
PubChem CID104656402
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol
SMILESC=CCCC(C)(O)Cc1cccc(F)c1Br
InChIInChI=1S/C13H16BrFO/c1-3-4-8-13(2,16)9-10-6-5-7-11(15)12(10)14/h3,5-7,16H,1,4,8-9H2,2H3
InChIKeyFKUFNDWZSSJJHZ-UHFFFAOYSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-6-fluorophenyl)-2-methylhex-5-en-2-ol
CID 104656406
1-(2,3-dichlorophenyl)-2-methylhex-5-en-2-ol
CID 107307645
2-methyl-1-phenylhex-5-en-2-ol
CID 104656177
2-(2,6-difluorophenyl)hex-5-en-2-ol
CID 104656171
1-(2-bromo-3-fluorophenyl)pent-4-en-1-one
CID 114974946
2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149290
1-(2-bromo-3-fluorophenyl)pent-4-en-2-one
CID 116659410
1-(3-chlorophenyl)-2-methylhex-5-en-2-ol
CID 104656378
1-(3-fluoro-4-methoxyphenyl)-2-methylhex-5-en-2-ol
CID 113437948
1-(2-fluorophenyl)-2-methylhex-5-yn-2-ol
CID 114832660
1-(2-fluorophenyl)-2-methylhexan-2-ol
CID 114832673
1-(2,3-difluorophenyl)-2-methylheptan-2-ol
CID 80557812

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol (CID 104656402) is 1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol is C=CCCC(C)(O)Cc1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol?
The InChIKey is FKUFNDWZSSJJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-3-4-8-13(2,16)9-10-6-5-7-11(15)12(10)14/h3,5-7,16H,1,4,8-9H2,2H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol?
1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol has a molecular weight of 287.17 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol is sourced from PubChem (CID 104656402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).