cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium

C9H13F3N+ — CID 174278721

IUPACcyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium
SMILESC[N+](C)(CC(F)(F)F)C1=CC=CC1
InChIInChI=1S/C9H13F3N/c1-13(2,7-9(10,11)12)8-5-3-4-6-8/h3-5H,6-7H2,1-2H3/q+1
InChIKeyRXBAZMDSJGSDSQ-UHFFFAOYSA-N
MW192.20 g/mol
LogP2.47
Rot. Bonds2

About cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium

cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium (PubChem CID 174278721) has the molecular formula C9H13F3N+ and a molecular weight of 192.20 g/mol. Its IUPAC name is cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium.

Molecular Properties

Compound Namecyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium
PubChem CID174278721
Molecular FormulaC9H13F3N+
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Namecyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium
SMILESC[N+](C)(CC(F)(F)F)C1=CC=CC1
InChIInChI=1S/C9H13F3N/c1-13(2,7-9(10,11)12)8-5-3-4-6-8/h3-5H,6-7H2,1-2H3/q+1
InChIKeyRXBAZMDSJGSDSQ-UHFFFAOYSA-N
XLogP2.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.47
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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Related Compounds

Pyrrole, 4,5-dihydro-1-methyl-2-(trifluoromethyl)-
CID 591653
2-Methylidene-1-(2-methylpropyl)-5-(trifluoromethyl)pyridine
CID 67473380
2-Ethyl-1,1,5-trimethyl-3-(trifluoromethyl)pyrrol-1-ium
CID 123139499
N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine
CID 123191642
5-bromo-N-(2,2-difluoroethyl)-N-methylhepta-3,5-dien-3-amine
CID 123486641
1-Ethyl-2-methylidene-5-(trifluoromethyl)pyridine
CID 123548735
5-(difluoromethyl)-3-ethenyl-2-methylidene-1-[(E)-3-methylpent-2-en-2-yl]pyridine
CID 129083859
6-(1,1-difluoroethyl)-1,2-dimethyl-2H-pyridine
CID 130243331
1,6-dimethyl-2-(trifluoromethyl)-2H-pyridine
CID 135234763
1,6-dimethyl-4-[(E)-prop-1-enyl]-3-(trifluoromethyl)-2H-pyridine
CID 138509575
2-ethyl-1-methyl-6-(trifluoromethyl)-2H-pyridine
CID 143502253
(3Z)-N-(2,2-difluorobutyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane
CID 144717287

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium?
The IUPAC name of cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium (CID 174278721) is cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium.
What is the SMILES notation for cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium?
The canonical SMILES for cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium is C[N+](C)(CC(F)(F)F)C1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium?
The InChIKey is RXBAZMDSJGSDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N/c1-13(2,7-9(10,11)12)8-5-3-4-6-8/h3-5H,6-7H2,1-2H3/q+1.
What are the key properties of cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium?
cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium has a molecular weight of 192.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-dien-1-yl-dimethyl-(2,2,2-trifluoroethyl)azanium is sourced from PubChem (CID 174278721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).