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

C16H16BrF6NO2 — CID 135000712

IUPAC1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate
SMILESFC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H16BrF3N.C2HF3O2/c15-12-7-3-2-6-11(12)10-13(14(16,17)18)19-8-4-1-5-9-19;3-2(4,5)1(6)7/h2-3,6-7H,1,4-5,8-10H2;(H,6,7)/q+1;/p-1
InChIKeySKCJEJDRHKHYFH-UHFFFAOYSA-M
MW448.20 g/mol
LogP3.49
Rot. Bonds2

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

1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 135000712) has the molecular formula C16H16BrF6NO2 and a molecular weight of 448.20 g/mol. Its IUPAC name is 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate
PubChem CID135000712
Molecular FormulaC16H16BrF6NO2
Molecular Weight448.20 g/mol
Exact Mass447.03
IUPAC Name1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate
SMILESFC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H16BrF3N.C2HF3O2/c15-12-7-3-2-6-11(12)10-13(14(16,17)18)19-8-4-1-5-9-19;3-2(4,5)1(6)7/h2-3,6-7H,1,4-5,8-10H2;(H,6,7)/q+1;/p-1
InChIKeySKCJEJDRHKHYFH-UHFFFAOYSA-M
XLogP3.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.20
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]piperidin-1-ium;trifluoromethanesulfonate
CID 135000318
1-[3-(2-Bromophenyl)-1,1,1-trifluoropropan-2-ylidene]pyrrolidin-1-ium;2,2,2-trifluoroacetate
CID 135001097
1-[(E)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]piperidin-1-ium;2,2,2-trifluoroacetate
CID 176421125
1-[3-(2-Bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium
CID 135000319

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate (CID 135000712) is 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate is FC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is SKCJEJDRHKHYFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16BrF3N.C2HF3O2/c15-12-7-3-2-6-11(12)10-13(14(16,17)18)19-8-4-1-5-9-19;3-2(4,5)1(6)7/h2-3,6-7H,1,4-5,8-10H2;(H,6,7)/q+1;/p-1.
What are the key properties of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate?
1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 448.20 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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;2,2,2-trifluoroacetate is sourced from PubChem (CID 135000712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).