(2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone

C14H7BrCl4O — CID 105349193

IUPAC(2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone
SMILESCc1ccc(C(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Br)c1
InChIInChI=1S/C14H7BrCl4O/c1-6-2-3-7(8(15)4-6)14(20)11-9(16)5-10(17)12(18)13(11)19/h2-5H,1H3
InChIKeyKEUPQDPJTSRXFU-UHFFFAOYSA-N
MW412.93 g/mol
LogP6.60
Rot. Bonds2

About (2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone

(2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone (PubChem CID 105349193) has the molecular formula C14H7BrCl4O and a molecular weight of 412.93 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone
PubChem CID105349193
Molecular FormulaC14H7BrCl4O
Molecular Weight412.93 g/mol
Exact Mass409.84
IUPAC Name(2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone
SMILESCc1ccc(C(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Br)c1
InChIInChI=1S/C14H7BrCl4O/c1-6-2-3-7(8(15)4-6)14(20)11-9(16)5-10(17)12(18)13(11)19/h2-5H,1H3
InChIKeyKEUPQDPJTSRXFU-UHFFFAOYSA-N
XLogP6.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.93
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 107950079
(5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105350302
(2,3,4,6-tetrachlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 105349314
(5-chloro-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105349259
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
(4-amino-2-methoxyphenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105350296
(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methanone
CID 106764260
(2-bromo-4-methylphenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 106971760
1-(2-bromo-4-methylphenyl)-2-(2,5-dichlorophenyl)ethanone
CID 114973882
(3-bromo-5-chlorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 107950076
(4-bromo-2-chlorophenyl)-(2,5-dimethylphenyl)methanone
CID 43805047
(2-bromo-4-methylphenyl)-(2,4-difluorophenyl)methanone;ethane
CID 142346677

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The IUPAC name of (2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone (CID 105349193) is (2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone.
What is the SMILES notation for (2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The canonical SMILES for (2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone is Cc1ccc(C(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The InChIKey is KEUPQDPJTSRXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl4O/c1-6-2-3-7(8(15)4-6)14(20)11-9(16)5-10(17)12(18)13(11)19/h2-5H,1H3.
What are the key properties of (2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
(2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone has a molecular weight of 412.93 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone is sourced from PubChem (CID 105349193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).