1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene

C8H6BrClF2 — CID 178067006

IUPAC1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene
SMILESFC(F)c1cc(Cl)cc(CBr)c1
InChIInChI=1S/C8H6BrClF2/c9-4-5-1-6(8(11)12)3-7(10)2-5/h1-3,8H,4H2
InChIKeyKMQDMVFKKBAADI-UHFFFAOYSA-N
MW255.49 g/mol
LogP4.17
Rot. Bonds2

About 1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene

1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene (PubChem CID 178067006) has the molecular formula C8H6BrClF2 and a molecular weight of 255.49 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene
PubChem CID178067006
Molecular FormulaC8H6BrClF2
Molecular Weight255.49 g/mol
Exact Mass253.93
IUPAC Name1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene
SMILESFC(F)c1cc(Cl)cc(CBr)c1
InChIInChI=1S/C8H6BrClF2/c9-4-5-1-6(8(11)12)3-7(10)2-5/h1-3,8H,4H2
InChIKeyKMQDMVFKKBAADI-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene (CID 178067006) is 1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene is FC(F)c1cc(Cl)cc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene?
The InChIKey is KMQDMVFKKBAADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClF2/c9-4-5-1-6(8(11)12)3-7(10)2-5/h1-3,8H,4H2.
What are the key properties of 1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene?
1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene has a molecular weight of 255.49 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-5-(difluoromethyl)benzene is sourced from PubChem (CID 178067006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).