1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium

C13H14BrF3N+ — CID 135001098

IUPAC1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium
SMILESFC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCC1
InChIInChI=1S/C13H14BrF3N/c14-11-6-2-1-5-10(11)9-12(13(15,16)17)18-7-3-4-8-18/h1-2,5-6H,3-4,7-9H2/q+1
InChIKeyBUXAHMTUKCWKRS-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.80
Rot. Bonds2

About 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium

1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium (PubChem CID 135001098) has the molecular formula C13H14BrF3N+ and a molecular weight of 321.16 g/mol. Its IUPAC name is 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium
PubChem CID135001098
Molecular FormulaC13H14BrF3N+
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium
SMILESFC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCC1
InChIInChI=1S/C13H14BrF3N/c14-11-6-2-1-5-10(11)9-12(13(15,16)17)18-7-3-4-8-18/h1-2,5-6H,3-4,7-9H2/q+1
InChIKeyBUXAHMTUKCWKRS-UHFFFAOYSA-N
XLogP3.80
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-Bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium;2,2,2-trifluoroacetate
CID 135001097
1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]pyrrolidine
CID 139246008
5-[(2-bromophenyl)methyl]-3,4-dihydro-2H-pyrrole
CID 135067592
5-(2-bromo-4-fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 57445076
1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]-3,3-difluoropyrrolidine
CID 146437890
2-(2-Bromophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 176318287
N-[2-(2-bromophenyl)ethyl]-1,1,1-trifluoropropan-2-imine
CID 85785865
3-(2-Bromophenyl)-3-fluoro-1-methylpyrrolidine
CID 105512594
3-[(2-Bromophenyl)methyl]-3-fluoro-1-methylpyrrolidine
CID 105519126
3-[(2-Bromophenyl)-fluoromethyl]-1-methylpyrrolidine
CID 115050591
N-[2-(2-bromophenyl)ethyl]-2,2,2-trifluoro-N-methylethanamine
CID 115258137
1-[(2-Bromophenyl)methyl]-3,3-difluoropyrrolidine
CID 130640812

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium?
The IUPAC name of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium (CID 135001098) is 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium.
What is the SMILES notation for 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium?
The canonical SMILES for 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium is FC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCC1.
What is the InChIKey of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium?
The InChIKey is BUXAHMTUKCWKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N/c14-11-6-2-1-5-10(11)9-12(13(15,16)17)18-7-3-4-8-18/h1-2,5-6H,3-4,7-9H2/q+1.
What are the key properties of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium?
1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium has a molecular weight of 321.16 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium is sourced from PubChem (CID 135001098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).