[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride

C8H8BrClF3N — CID 135056688

IUPAC[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C8H7BrF3N.ClH/c9-6-3-1-5(2-4-6)7(13)8(10,11)12;/h1-4,7H,13H2;1H/t7-;/m0./s1
InChIKeyXESDERGPILUSRV-FJXQXJEOSA-N
MW290.51 g/mol
LogP-0.70
Rot. Bonds1

About [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride

[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride (PubChem CID 135056688) has the molecular formula C8H8BrClF3N and a molecular weight of 290.51 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride
PubChem CID135056688
Molecular FormulaC8H8BrClF3N
Molecular Weight290.51 g/mol
Exact Mass288.95
IUPAC Name[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C8H7BrF3N.ClH/c9-6-3-1-5(2-4-6)7(13)8(10,11)12;/h1-4,7H,13H2;1H/t7-;/m0./s1
InChIKeyXESDERGPILUSRV-FJXQXJEOSA-N
XLogP-0.70
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.51
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride?
The IUPAC name of [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride (CID 135056688) is [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride?
The canonical SMILES for [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride is [Cl-].[NH3+][C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride?
The InChIKey is XESDERGPILUSRV-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H7BrF3N.ClH/c9-6-3-1-5(2-4-6)7(13)8(10,11)12;/h1-4,7H,13H2;1H/t7-;/m0./s1.
What are the key properties of [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride?
[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride has a molecular weight of 290.51 g/mol, XLogP of -0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium chloride is sourced from PubChem (CID 135056688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).