5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile

C15H8Br3F4N — CID 160735694

IUPAC5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile
SMILESFc1cc(Br)cc(F)c1CBr.N#CCc1c(F)cc(Br)cc1F
InChIInChI=1S/C8H4BrF2N.C7H4Br2F2/c9-5-3-7(10)6(1-2-12)8(11)4-5;8-3-5-6(10)1-4(9)2-7(5)11/h3-4H,1H2;1-2H,3H2
InChIKeyRUXNFBASSDTOST-UHFFFAOYSA-N
MW517.94 g/mol
LogP6.42
Rot. Bonds2

About 5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile

5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile (PubChem CID 160735694) has the molecular formula C15H8Br3F4N and a molecular weight of 517.94 g/mol. Its IUPAC name is 5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile.

Molecular Properties

Compound Name5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile
PubChem CID160735694
Molecular FormulaC15H8Br3F4N
Molecular Weight517.94 g/mol
Exact Mass514.81
IUPAC Name5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile
SMILESFc1cc(Br)cc(F)c1CBr.N#CCc1c(F)cc(Br)cc1F
InChIInChI=1S/C8H4BrF2N.C7H4Br2F2/c9-5-3-7(10)6(1-2-12)8(11)4-5;8-3-5-6(10)1-4(9)2-7(5)11/h3-4H,1H2;1-2H,3H2
InChIKeyRUXNFBASSDTOST-UHFFFAOYSA-N
XLogP6.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile?
The IUPAC name of 5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile (CID 160735694) is 5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile.
What is the SMILES notation for 5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile?
The canonical SMILES for 5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile is Fc1cc(Br)cc(F)c1CBr.N#CCc1c(F)cc(Br)cc1F.
What is the InChIKey of 5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile?
The InChIKey is RUXNFBASSDTOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N.C7H4Br2F2/c9-5-3-7(10)6(1-2-12)8(11)4-5;8-3-5-6(10)1-4(9)2-7(5)11/h3-4H,1H2;1-2H,3H2.
What are the key properties of 5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile?
5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile has a molecular weight of 517.94 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile is sourced from PubChem (CID 160735694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).