1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene

C8H6BrF3 — CID 138484081

IUPAC1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene
SMILESFc1ccc(CBr)c(C(F)F)c1
InChIInChI=1S/C8H6BrF3/c9-4-5-1-2-6(10)3-7(5)8(11)12/h1-3,8H,4H2
InChIKeyTVOPNADKQMWQAA-UHFFFAOYSA-N
MW239.03 g/mol
LogP3.66
Rot. Bonds2

About 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene

1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene (PubChem CID 138484081) has the molecular formula C8H6BrF3 and a molecular weight of 239.03 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene
PubChem CID138484081
Molecular FormulaC8H6BrF3
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Name1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene
SMILESFc1ccc(CBr)c(C(F)F)c1
InChIInChI=1S/C8H6BrF3/c9-4-5-1-2-6(10)3-7(5)8(11)12/h1-3,8H,4H2
InChIKeyTVOPNADKQMWQAA-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.03
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzene
CID 58278987
1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one
CID 134616133
CID 171836112
CID 171836112
2-(bromomethyl)-4-fluoro-1-iodobenzene
CID 75412008
2-(bromomethyl)-1-(2,2-difluoroethoxy)-4-fluorobenzene
CID 107699186
(1S)-1-(2-ethyl-5-fluorophenyl)ethanamine
CID 130619359
2-(bromomethyl)-1-[1-(difluoromethyl)cyclopropyl]-4-fluorobenzene
CID 118117521
1-[2-(bromomethyl)-5-fluorophenyl]-2-chloropropan-1-one
CID 131014142
1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene
CID 58836824
(1S)-1-[2-(difluoromethyl)-5-fluorophenyl]propan-1-amine
CID 130631832
(2R)-2-amino-2-[2-(difluoromethyl)-5-fluorophenyl]ethanol
CID 66514186
2-(bromomethyl)-5-fluorobenzenesulfonamide
CID 21069830

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene?
The IUPAC name of 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene (CID 138484081) is 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene.
What is the SMILES notation for 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene?
The canonical SMILES for 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene is Fc1ccc(CBr)c(C(F)F)c1.
What is the InChIKey of 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene?
The InChIKey is TVOPNADKQMWQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3/c9-4-5-1-2-6(10)3-7(5)8(11)12/h1-3,8H,4H2.
What are the key properties of 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene?
1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene has a molecular weight of 239.03 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(difluoromethyl)-4-fluorobenzene is sourced from PubChem (CID 138484081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).