trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide

C10H13BrF3N — CID 2760770

IUPACtrimethyl-[3-(trifluoromethyl)phenyl]azanium bromide
SMILESC[N+](C)(C)c1cccc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C10H13F3N.BrH/c1-14(2,3)9-6-4-5-8(7-9)10(11,12)13;/h4-7H,1-3H3;1H/q+1;/p-1
InChIKeyKPFRXMSETZXGKJ-UHFFFAOYSA-M
MW284.12 g/mol
LogP-0.09
Rot. Bonds1

About trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide

trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide (PubChem CID 2760770) has the molecular formula C10H13BrF3N and a molecular weight of 284.12 g/mol. Its IUPAC name is trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[3-(trifluoromethyl)phenyl]azanium bromide
PubChem CID2760770
Molecular FormulaC10H13BrF3N
Molecular Weight284.12 g/mol
Exact Mass283.02
IUPAC Nametrimethyl-[3-(trifluoromethyl)phenyl]azanium bromide
SMILESC[N+](C)(C)c1cccc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C10H13F3N.BrH/c1-14(2,3)9-6-4-5-8(7-9)10(11,12)13;/h4-7H,1-3H3;1H/q+1;/p-1
InChIKeyKPFRXMSETZXGKJ-UHFFFAOYSA-M
XLogP-0.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide?
The IUPAC name of trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide (CID 2760770) is trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide.
What is the SMILES notation for trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide?
The canonical SMILES for trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide is C[N+](C)(C)c1cccc(C(F)(F)F)c1.[Br-].
What is the InChIKey of trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide?
The InChIKey is KPFRXMSETZXGKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13F3N.BrH/c1-14(2,3)9-6-4-5-8(7-9)10(11,12)13;/h4-7H,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide?
trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide has a molecular weight of 284.12 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(trifluoromethyl)phenyl]azanium bromide is sourced from PubChem (CID 2760770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).