1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene

C13H8BrF3 — CID 134619357

IUPAC1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene
SMILESFc1ccc(-c2cccc(F)c2F)c(CBr)c1
InChIInChI=1S/C13H8BrF3/c14-7-8-6-9(15)4-5-10(8)11-2-1-3-12(16)13(11)17/h1-6H,7H2
InChIKeyNCEMJISBCNKKNP-UHFFFAOYSA-N
MW301.11 g/mol
LogP4.67
Rot. Bonds2

About 1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene

1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene (PubChem CID 134619357) has the molecular formula C13H8BrF3 and a molecular weight of 301.11 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene
PubChem CID134619357
Molecular FormulaC13H8BrF3
Molecular Weight301.11 g/mol
Exact Mass299.98
IUPAC Name1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene
SMILESFc1ccc(-c2cccc(F)c2F)c(CBr)c1
InChIInChI=1S/C13H8BrF3/c14-7-8-6-9(15)4-5-10(8)11-2-1-3-12(16)13(11)17/h1-6H,7H2
InChIKeyNCEMJISBCNKKNP-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3-difluorophenyl)-4-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
CID 157170971
2-(bromomethyl)-4-fluoro-1-phenylbenzene
CID 59789301
2-(bromomethyl)-4-fluoro-1-[2-(trifluoromethoxy)phenyl]benzene
CID 134619444
1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
CID 134625578
1-(bromomethyl)-4-(2,3-difluorophenyl)-2,3,5,6-tetrafluorobenzene
CID 134627869
2,6-bis(2,3-difluorophenyl)-4-fluoropyridine
CID 133088897
2-(bromomethyl)-4-fluoro-1-(4-methylphenyl)benzene
CID 141469251
methyl 2-(2,3-difluorophenyl)-5-fluorobenzoate
CID 134635148
1-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-difluorobenzene
CID 118838147
(Z)-3-[2-(2,3-difluorophenyl)-5-fluorophenyl]prop-2-enoic acid
CID 134627735
2-(2,3-difluorophenyl)-4-fluorobenzamide
CID 134628957
2-(bromomethyl)-4-fluoro-1-iodobenzene
CID 75412008

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene (CID 134619357) is 1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene is Fc1ccc(-c2cccc(F)c2F)c(CBr)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene?
The InChIKey is NCEMJISBCNKKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3/c14-7-8-6-9(15)4-5-10(8)11-2-1-3-12(16)13(11)17/h1-6H,7H2.
What are the key properties of 1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene?
1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene has a molecular weight of 301.11 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene is sourced from PubChem (CID 134619357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).