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

C14H16BrF3N+ — CID 135000319

IUPAC1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium
SMILESFC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCCC1
InChIInChI=1S/C14H16BrF3N/c15-12-7-3-2-6-11(12)10-13(14(16,17)18)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-10H2/q+1
InChIKeyJDXXBRKPPIAZEP-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.19
Rot. Bonds2

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

1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium (PubChem CID 135000319) has the molecular formula C14H16BrF3N+ and a molecular weight of 335.19 g/mol. Its IUPAC name is 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium.

Molecular Properties

Compound Name1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium
PubChem CID135000319
Molecular FormulaC14H16BrF3N+
Molecular Weight335.19 g/mol
Exact Mass334.04
IUPAC Name1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium
SMILESFC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCCC1
InChIInChI=1S/C14H16BrF3N/c15-12-7-3-2-6-11(12)10-13(14(16,17)18)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-10H2/q+1
InChIKeyJDXXBRKPPIAZEP-UHFFFAOYSA-N
XLogP4.19
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.19
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

Piperidine, 1-(4-(o-bromophenyl)-2-butenyl)-, hydrochloride
CID 6445378
1-[3-(2-Bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate
CID 135000318
1-[3-(2-Bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate
CID 135000712
1-[(Z)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]piperidine
CID 139246009
5-(2-bromo-4-fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 57445076
1-(4-Bromophenethyl)-4,4-difluoropiperidine
CID 117779698
1-[2-(4-Bromophenyl)ethyl]-3,3-difluoropiperidine
CID 121409691
3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine
CID 129202398
4-(4-Bromophenyl)-1-(2,2-difluoroethyl)piperidine
CID 146020261
1-[1-(2-Bromo-6-fluorophenyl)pentan-2-yl]piperidine
CID 176959431
1-[1-(2-Bromo-3-fluorophenyl)pentan-2-yl]piperidine
CID 176959432
1-[1-(2-Bromo-5-fluorophenyl)pentan-2-yl]piperidine
CID 176959487

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium?
The IUPAC name of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium (CID 135000319) is 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium.
What is the SMILES notation for 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium?
The canonical SMILES for 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium is FC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCCC1.
What is the InChIKey of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium?
The InChIKey is JDXXBRKPPIAZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N/c15-12-7-3-2-6-11(12)10-13(14(16,17)18)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-10H2/q+1.
What are the key properties of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium?
1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium has a molecular weight of 335.19 g/mol, XLogP of 4.19, 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]piperidin-1-ium is sourced from PubChem (CID 135000319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).