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

C13H5BrCl4FNO — CID 105350302

IUPAC(5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
SMILESNc1cc(C(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Br)cc1F
InChIInChI=1S/C13H5BrCl4FNO/c14-5-2-8(19)9(20)1-4(5)13(21)10-6(15)3-7(16)11(17)12(10)18/h1-3H,20H2
InChIKeyKXTKCTAGVYYUQB-UHFFFAOYSA-N
MW431.90 g/mol
LogP6.01
Rot. Bonds2

About (5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone

(5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone (PubChem CID 105350302) has the molecular formula C13H5BrCl4FNO and a molecular weight of 431.90 g/mol. Its IUPAC name is (5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone.

Molecular Properties

Compound Name(5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
PubChem CID105350302
Molecular FormulaC13H5BrCl4FNO
Molecular Weight431.90 g/mol
Exact Mass428.83
IUPAC Name(5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
SMILESNc1cc(C(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Br)cc1F
InChIInChI=1S/C13H5BrCl4FNO/c14-5-2-8(19)9(20)1-4(5)13(21)10-6(15)3-7(16)11(17)12(10)18/h1-3H,20H2
InChIKeyKXTKCTAGVYYUQB-UHFFFAOYSA-N
XLogP6.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-bromo-4-fluorophenyl)-(4-bromo-5-chloro-2-fluorophenyl)methanone
CID 105400273
(5-amino-2,4-difluorophenyl)-(4-bromo-5-chloro-2-fluorophenyl)methanone
CID 105400298
(3-bromo-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 107950079
(5-chloro-2-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105349259
(2-bromo-4-methylphenyl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105349193
(2,3,4,6-tetrachlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 105349314
5-amino-2-bromo-N-(4-bromo-2,6-dichlorophenyl)-4-fluorobenzamide
CID 62815588
5-amino-2-bromo-N-(3,5-dichloro-4-fluorophenyl)-4-fluorobenzamide
CID 107571202
(5-amino-2-bromo-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512799
5-amino-2-bromo-N-(2-chloro-4-fluorophenyl)-4-fluorobenzamide
CID 62815766
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
5-amino-2-bromo-N-(2-bromo-5-chloro-4-methylphenyl)-4-fluorobenzamide
CID 104722210

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone (CID 105350302) is (5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone.
What is the SMILES notation for (5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The canonical SMILES for (5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone is Nc1cc(C(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Br)cc1F.
What is the InChIKey of (5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
The InChIKey is KXTKCTAGVYYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrCl4FNO/c14-5-2-8(19)9(20)1-4(5)13(21)10-6(15)3-7(16)11(17)12(10)18/h1-3H,20H2.
What are the key properties of (5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone?
(5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone has a molecular weight of 431.90 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-bromo-4-fluorophenyl)-(2,3,4,6-tetrachlorophenyl)methanone is sourced from PubChem (CID 105350302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).