(3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol

C17H18BrClO — CID 107991127

IUPAC(3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol
SMILESCCC(C)c1ccc(C(O)c2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C17H18BrClO/c1-3-11(2)12-4-6-13(7-5-12)17(20)14-8-9-16(19)15(18)10-14/h4-11,17,20H,3H2,1-2H3
InChIKeyBLHHPIDWSVFGGJ-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.70
Rot. Bonds4

About (3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol

(3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol (PubChem CID 107991127) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol
PubChem CID107991127
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name(3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol
SMILESCCC(C)c1ccc(C(O)c2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C17H18BrClO/c1-3-11(2)12-4-6-13(7-5-12)17(20)14-8-9-16(19)15(18)10-14/h4-11,17,20H,3H2,1-2H3
InChIKeyBLHHPIDWSVFGGJ-UHFFFAOYSA-N
XLogP5.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanol
CID 82879198
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-chlorophenyl)-(4-fluorophenyl)methanol
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(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanol
CID 63426275
(3-bromo-4-chlorophenyl)-(2,5-diethylphenyl)methanol
CID 107991251
(4-butan-2-ylphenyl)-(3-chloro-5-methylphenyl)methanol
CID 81324135
(3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol
CID 115566276
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
(3-bromo-4-chlorophenyl)-(furan-3-yl)methanol
CID 115566408

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol?
The IUPAC name of (3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol (CID 107991127) is (3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol is CCC(C)c1ccc(C(O)c2ccc(Cl)c(Br)c2)cc1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol?
The InChIKey is BLHHPIDWSVFGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-3-11(2)12-4-6-13(7-5-12)17(20)14-8-9-16(19)15(18)10-14/h4-11,17,20H,3H2,1-2H3.
What are the key properties of (3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol?
(3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol has a molecular weight of 353.69 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol is sourced from PubChem (CID 107991127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).