1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol

C11H12BrFO — CID 79190789

IUPAC1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol
SMILESCC(C)=CC(O)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFO/c1-7(2)5-11(14)9-4-3-8(12)6-10(9)13/h3-6,11,14H,1-2H3
InChIKeyLSVVPNRMJDXQRH-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.59
Rot. Bonds2

About 1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol

1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol (PubChem CID 79190789) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol
PubChem CID79190789
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol
SMILESCC(C)=CC(O)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFO/c1-7(2)5-11(14)9-4-3-8(12)6-10(9)13/h3-6,11,14H,1-2H3
InChIKeyLSVVPNRMJDXQRH-UHFFFAOYSA-N
XLogP3.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.59
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

(1S)-1-(4-bromo-2-fluorophenyl)-2-methylpropan-1-ol
CID 129371245
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1-(4-bromo-2-fluorophenyl)ethane-1,2-diol
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2-(aminomethyl)-1-(4-bromo-2-fluorophenyl)-3-methylbutan-1-ol
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(1R)-1-(4-bromo-2-fluorophenyl)-2-chloroethanol
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2-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-1-ol
CID 115347554
1-(4-bromo-2-fluorophenyl)-3-ethylpentan-1-ol
CID 82928590
2-(4-bromo-2-fluorophenyl)-2-hydroxy-N-methylacetamide
CID 67223969
1-(4-bromo-2-fluorophenyl)hexan-1-ol
CID 65148094
(4-bromo-2-fluorophenyl)-(2-methylphenyl)methanol
CID 63894705
1-(2,4-dibromophenyl)-3-methylbut-2-en-1-amine
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2-(4-bromo-2-fluorophenyl)-2-hydroxyacetamide
CID 62225649

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol (CID 79190789) is 1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol is CC(C)=CC(O)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol?
The InChIKey is LSVVPNRMJDXQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-7(2)5-11(14)9-4-3-8(12)6-10(9)13/h3-6,11,14H,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol?
1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol has a molecular weight of 259.12 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol is sourced from PubChem (CID 79190789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).