[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium

C7H5BrF4N+ — CID 131875199

IUPAC[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium
SMILES[NH3+]c1c(F)c(F)c(CBr)c(F)c1F
InChIInChI=1S/C7H4BrF4N/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1,13H2/p+1
InChIKeyRPXYSLQGXZUZHU-UHFFFAOYSA-O
MW259.02 g/mol
LogP2.01
Rot. Bonds1

About [4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium

[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium (PubChem CID 131875199) has the molecular formula C7H5BrF4N+ and a molecular weight of 259.02 g/mol. Its IUPAC name is [4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium.

Molecular Properties

Compound Name[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium
PubChem CID131875199
Molecular FormulaC7H5BrF4N+
Molecular Weight259.02 g/mol
Exact Mass257.95
IUPAC Name[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium
SMILES[NH3+]c1c(F)c(F)c(CBr)c(F)c1F
InChIInChI=1S/C7H4BrF4N/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1,13H2/p+1
InChIKeyRPXYSLQGXZUZHU-UHFFFAOYSA-O
XLogP2.01
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.02
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(fluoromethyl)benzene
CID 14423019
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(tribromomethyl)benzene
CID 170603228
(2,3,4,5,6-pentafluorophenyl)azanium chloride
CID 139117031
1-(bromomethyl)-2,4,6-trifluoro-3,5-dimethylbenzene
CID 146676084
1-(bromomethyl)-2,3,4,5-tetrafluoro-6-iodobenzene
CID 166444030
1-(bromomethyl)-4-(2,3-difluorophenyl)-2,3,5,6-tetrafluorobenzene
CID 134627869
2,3-bis(bromomethyl)-1,4-difluorobenzene
CID 59382290
2-[[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]methoxy]oxane
CID 14423027
1-(bromomethyl)-5-cyclohexyl-2,3,4-trifluoro-6-methylbenzene
CID 174885593
bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone
CID 139698700
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845186
2-(bromomethyl)-3-fluoro-1,4-bis(trifluoromethyl)benzene
CID 134623922

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium?
The IUPAC name of [4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium (CID 131875199) is [4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium.
What is the SMILES notation for [4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium?
The canonical SMILES for [4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium is [NH3+]c1c(F)c(F)c(CBr)c(F)c1F.
What is the InChIKey of [4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium?
The InChIKey is RPXYSLQGXZUZHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H4BrF4N/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1,13H2/p+1.
What are the key properties of [4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium?
[4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium has a molecular weight of 259.02 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-2,3,5,6-tetrafluorophenyl]azanium is sourced from PubChem (CID 131875199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).