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

C13H4BrCl4FO — CID 107950079

IUPAC(3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
SMILESO=C(c1cccc(Br)c1F)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H4BrCl4FO/c14-6-3-1-2-5(12(6)19)13(20)9-7(15)4-8(16)10(17)11(9)18/h1-4H
InChIKeyCUZIIEXAAPMWQA-UHFFFAOYSA-N
MW416.89 g/mol
LogP6.43
Rot. Bonds2

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

(3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone (PubChem CID 107950079) has the molecular formula C13H4BrCl4FO and a molecular weight of 416.89 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
PubChem CID107950079
Molecular FormulaC13H4BrCl4FO
Molecular Weight416.89 g/mol
Exact Mass413.82
IUPAC Name(3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
SMILESO=C(c1cccc(Br)c1F)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H4BrCl4FO/c14-6-3-1-2-5(12(6)19)13(20)9-7(15)4-8(16)10(17)11(9)18/h1-4H
InChIKeyCUZIIEXAAPMWQA-UHFFFAOYSA-N
XLogP6.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.89
LogP ≤ 56.43
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

(2,3,4,6-tetrachlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 105349314
(3-bromo-2-fluorophenyl)-(2,5-dichlorophenyl)methanone
CID 106647466
(3-chloro-2-fluorophenyl)-(2,4,6-trichlorophenyl)methanone
CID 105348938
(5-chloro-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105349259
(5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105350302
(4-amino-2-chlorophenyl)-(3-bromo-2-fluorophenyl)methanone
CID 114020550
(2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105349193
(3-bromo-2-fluorophenyl)-(2-fluoro-6-methoxyphenyl)methanone
CID 106644895
(3-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107949792
(3-bromo-2-fluorophenyl)-(3-chloro-4-pyridinyl)methanone
CID 106647496
(3-bromo-2-chlorophenyl)-(2,6-difluoro-3-methylphenyl)methanone
CID 115794398
(3-bromo-2-fluorophenyl)-(2-chloro-4-methoxyphenyl)methanone
CID 114019728

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone (CID 107950079) is (3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone is O=C(c1cccc(Br)c1F)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The InChIKey is CUZIIEXAAPMWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrCl4FO/c14-6-3-1-2-5(12(6)19)13(20)9-7(15)4-8(16)10(17)11(9)18/h1-4H.
What are the key properties of (3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
(3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone has a molecular weight of 416.89 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone is sourced from PubChem (CID 107950079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).