(3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone

C13H6BrF4NO — CID 107123714

IUPAC(3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone
SMILESNc1cc(F)cc(C(=O)c2cc(F)c(Br)cc2F)c1F
InChIInChI=1S/C13H6BrF4NO/c14-8-4-9(16)6(3-10(8)17)13(20)7-1-5(15)2-11(19)12(7)18/h1-4H,19H2
InChIKeyWYUQTKWWLISHJR-UHFFFAOYSA-N
MW348.09 g/mol
LogP3.82
Rot. Bonds2

About (3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone

(3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone (PubChem CID 107123714) has the molecular formula C13H6BrF4NO and a molecular weight of 348.09 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone
PubChem CID107123714
Molecular FormulaC13H6BrF4NO
Molecular Weight348.09 g/mol
Exact Mass346.96
IUPAC Name(3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone
SMILESNc1cc(F)cc(C(=O)c2cc(F)c(Br)cc2F)c1F
InChIInChI=1S/C13H6BrF4NO/c14-8-4-9(16)6(3-10(8)17)13(20)7-1-5(15)2-11(19)12(7)18/h1-4H,19H2
InChIKeyWYUQTKWWLISHJR-UHFFFAOYSA-N
XLogP3.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.09
LogP ≤ 53.82
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'}

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Related Compounds

4-bromo-2,5-difluorobenzamide
CID 53418047
3-amino-N-(2-bromo-4,6-difluorophenyl)-2,5-difluorobenzamide
CID 107120482
3-amino-N-(4-bromo-3-fluorophenyl)-2,5-difluorobenzamide
CID 107121167
(3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone
CID 107123742
(2-bromo-4-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methanone
CID 114024411
3-amino-N-(4-bromo-2,6-difluorophenyl)-2,5-difluorobenzamide
CID 107121169
(5-amino-2,4-difluorophenyl)-(4-bromo-5-chloro-2-fluorophenyl)methanone
CID 105400298
(5-amino-2-bromo-4-fluorophenyl)-(4-bromo-5-chloro-2-fluorophenyl)methanone
CID 105400273
(3-amino-2,5-difluorophenyl)-(2,5-dichloro-4-methoxyphenyl)methanone
CID 107123750
(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 107123644
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
2-amino-5-bromo-4-fluorobenzamide;2-amino-5-bromo-4-fluorobenzoic acid
CID 158167463

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone (CID 107123714) is (3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone is Nc1cc(F)cc(C(=O)c2cc(F)c(Br)cc2F)c1F.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone?
The InChIKey is WYUQTKWWLISHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF4NO/c14-8-4-9(16)6(3-10(8)17)13(20)7-1-5(15)2-11(19)12(7)18/h1-4H,19H2.
What are the key properties of (3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone?
(3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone has a molecular weight of 348.09 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-difluorophenyl)-(4-bromo-2,5-difluorophenyl)methanone is sourced from PubChem (CID 107123714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).