(3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone

C17H16BrClO — CID 115565891

IUPAC(3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C17H16BrClO/c1-17(2,3)13-7-4-11(5-8-13)16(20)12-6-9-15(19)14(18)10-12/h4-10H,1-3H3
InChIKeyJOMSSJMDLOXMPQ-UHFFFAOYSA-N
MW351.67 g/mol
LogP5.63
Rot. Bonds2

About (3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone

(3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone (PubChem CID 115565891) has the molecular formula C17H16BrClO and a molecular weight of 351.67 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone
PubChem CID115565891
Molecular FormulaC17H16BrClO
Molecular Weight351.67 g/mol
Exact Mass350.01
IUPAC Name(3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C17H16BrClO/c1-17(2,3)13-7-4-11(5-8-13)16(20)12-6-9-15(19)14(18)10-12/h4-10H,1-3H3
InChIKeyJOMSSJMDLOXMPQ-UHFFFAOYSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.67
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 115566108
(4-bromo-2-chlorophenyl)-(4-tert-butylphenyl)methanone
CID 43805057
(3-bromo-4-chlorophenyl)-(2,4,6-trichlorophenyl)methanone
CID 107998426
(3-bromo-4-chlorophenyl)-(2,3,5,6-tetramethylphenyl)methanone
CID 107998192
2-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 83745278
(3-bromo-4-chlorophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288265
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
[3,5-bis(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 118357502
3-bromo-4-chlorobenzamide;3-bromo-4-chlorobenzoic acid
CID 161088478
(3-bromo-4-methylphenyl)-(3-chloro-4-methylphenyl)methanone
CID 103693752
3-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 103944746
(3-bromo-4-chlorophenyl)-(2,3-dimethylphenyl)methanone
CID 115565910

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone?
The IUPAC name of (3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone (CID 115565891) is (3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)c2ccc(Cl)c(Br)c2)cc1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone?
The InChIKey is JOMSSJMDLOXMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO/c1-17(2,3)13-7-4-11(5-8-13)16(20)12-6-9-15(19)14(18)10-12/h4-10H,1-3H3.
What are the key properties of (3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone?
(3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone has a molecular weight of 351.67 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 115565891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).