1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene

C8H5BrF4 — CID 171649780

IUPAC1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene
SMILESFc1cc(CC(F)F)c(F)cc1Br
InChIInChI=1S/C8H5BrF4/c9-5-3-6(10)4(1-7(5)11)2-8(12)13/h1,3,8H,2H2
InChIKeyAIBZJSWNSOVYBO-UHFFFAOYSA-N
MW257.02 g/mol
LogP3.53
Rot. Bonds2

About 1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene

1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene (PubChem CID 171649780) has the molecular formula C8H5BrF4 and a molecular weight of 257.02 g/mol. Its IUPAC name is 1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene
PubChem CID171649780
Molecular FormulaC8H5BrF4
Molecular Weight257.02 g/mol
Exact Mass255.95
IUPAC Name1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene
SMILESFc1cc(CC(F)F)c(F)cc1Br
InChIInChI=1S/C8H5BrF4/c9-5-3-6(10)4(1-7(5)11)2-8(12)13/h1,3,8H,2H2
InChIKeyAIBZJSWNSOVYBO-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.02
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-(4-bromo-2,5-difluorophenyl)propanamide
CID 107608482
3-(4-bromo-2,5-difluorophenyl)propan-1-amine
CID 84803842
2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one
CID 107616973
3-(4-bromo-2,5-difluorophenyl)propanenitrile
CID 84802994
N-[(4-bromo-2,5-difluorophenyl)methyl]-1-phenylmethanamine
CID 53419869
methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate
CID 102855684
6-(4-bromo-2,5-difluorophenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65306559
2-(5-bromo-2,4-difluorophenyl)acetaldehyde
CID 87241512
(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol
CID 118888699
1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577
1-(5-bromo-2-fluoro-4-methylphenyl)propan-2-ol
CID 117369420
4-bromo-2,5-difluoroaniline
CID 2773285

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene?
The IUPAC name of 1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene (CID 171649780) is 1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene.
What is the SMILES notation for 1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene?
The canonical SMILES for 1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene is Fc1cc(CC(F)F)c(F)cc1Br.
What is the InChIKey of 1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene?
The InChIKey is AIBZJSWNSOVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4/c9-5-3-6(10)4(1-7(5)11)2-8(12)13/h1,3,8H,2H2.
What are the key properties of 1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene?
1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene has a molecular weight of 257.02 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene is sourced from PubChem (CID 171649780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).