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

C11H12BrClO — CID 115817113

IUPAC1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol
SMILESCC(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/h3-6,11,14H,1-2H3
InChIKeyNWFFMXBAEBDGGB-UHFFFAOYSA-N
MW275.57 g/mol
LogP4.10
Rot. Bonds2

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

1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol (PubChem CID 115817113) 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-2-en-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol
PubChem CID115817113
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol
SMILESCC(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/h3-6,11,14H,1-2H3
InChIKeyNWFFMXBAEBDGGB-UHFFFAOYSA-N
XLogP4.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol
CID 79191000
(4-bromo-3-chlorophenyl)-(3-chloro-4-methylphenyl)methanol
CID 107562230
(4-bromo-3-chlorophenyl)-(2,3,4,5,6-pentamethylphenyl)methanol
CID 81293215
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
(4-bromo-3-chlorophenyl)-(2,3,5,6-tetramethylphenyl)methanol
CID 81294910
1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol
CID 115816867
(4-bromo-3-chlorophenyl)-(3-fluoro-5-methylphenyl)methanol
CID 115823118
(4-bromo-3-chlorophenyl)-(4-chloro-2,5-dimethylphenyl)methanol
CID 81294913
1-(4-bromo-3-chlorophenyl)-4-methylpent-4-en-1-ol
CID 115834495
(4-bromo-3-chlorophenyl)-(6-methyl-3-pyridinyl)methanol
CID 115796759
(4-bromo-3-chlorophenyl)-(furan-2-yl)methanol
CID 115797505
(4-bromo-3-chlorophenyl)-(4-bromo-5-chlorothiophen-2-yl)methanol
CID 102835178

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol (CID 115817113) is 1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol is CC(C)=CC(O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol?
The InChIKey is NWFFMXBAEBDGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-7(2)5-11(14)8-3-4-9(12)10(13)6-8/h3-6,11,14H,1-2H3.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol?
1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol has a molecular weight of 275.57 g/mol, XLogP of 4.10, 2 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-2-en-1-ol is sourced from PubChem (CID 115817113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).