1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol

C11H12BrClO — CID 115816867

IUPAC1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H12BrClO/c1-7(2)5-11(14)8-3-4-9(12)10(13)6-8/h3-4,6,11,14H,1,5H2,2H3
InChIKeyDMALNPSGFLFGPZ-UHFFFAOYSA-N
MW275.57 g/mol
LogP4.10
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol

1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol (PubChem CID 115816867) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol
PubChem CID115816867
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H12BrClO/c1-7(2)5-11(14)8-3-4-9(12)10(13)6-8/h3-4,6,11,14H,1,5H2,2H3
InChIKeyDMALNPSGFLFGPZ-UHFFFAOYSA-N
XLogP4.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 54.10
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-(4-bromo-3-chlorophenyl)-4-methylpent-4-en-1-ol
CID 115834495
1-(4-bromo-3-chlorophenyl)-2-ethoxyethanol
CID 115818736
1-(4-bromo-3-chlorophenyl)-2-(4-ethylphenyl)ethanol
CID 114980844
1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol
CID 115816915
1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol
CID 115817113
(4-bromo-3-chlorophenyl)-(2,3,4,5,6-pentamethylphenyl)methanol
CID 81293215
1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol
CID 115799421
1-(4-bromo-3-chlorophenyl)-2-(5-bromo-3-pyridinyl)ethanol
CID 115833417
1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780172
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
1-(3-fluoro-4-methylphenyl)-3-methylbut-3-en-1-ol
CID 79177359

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol (CID 115816867) is 1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol is C=C(C)CC(O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol?
The InChIKey is DMALNPSGFLFGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-7(2)5-11(14)8-3-4-9(12)10(13)6-8/h3-4,6,11,14H,1,5H2,2H3.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol?
1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol has a molecular weight of 275.57 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol is sourced from PubChem (CID 115816867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).