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

C15H16BrF6NO3S — CID 135000318

IUPAC1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate
SMILESFC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H16BrF3N.CHF3O3S/c15-12-7-3-2-6-11(12)10-13(14(16,17)18)19-8-4-1-5-9-19;2-1(3,4)8(5,6)7/h2-3,6-7H,1,4-5,8-10H2;(H,5,6,7)/q+1;/p-1
InChIKeyUNCCSPGSLYQWLR-UHFFFAOYSA-M
MW484.26 g/mol
LogP4.24
Rot. Bonds2

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

1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate (PubChem CID 135000318) has the molecular formula C15H16BrF6NO3S and a molecular weight of 484.26 g/mol. Its IUPAC name is 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate
PubChem CID135000318
Molecular FormulaC15H16BrF6NO3S
Molecular Weight484.26 g/mol
Exact Mass482.99
IUPAC Name1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate
SMILESFC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H16BrF3N.CHF3O3S/c15-12-7-3-2-6-11(12)10-13(14(16,17)18)19-8-4-1-5-9-19;2-1(3,4)8(5,6)7/h2-3,6-7H,1,4-5,8-10H2;(H,5,6,7)/q+1;/p-1
InChIKeyUNCCSPGSLYQWLR-UHFFFAOYSA-M
XLogP4.24
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-Bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;2,2,2-trifluoroacetate
CID 135000712
1-[(E)-1-(2-bromophenyl)-3,3,3-trifluoroprop-1-en-2-yl]piperidin-1-ium;trifluoromethanesulfonate
CID 176421123
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;trifluoromethanesulfonate?
The IUPAC name of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate (CID 135000318) is 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate is FC(F)(F)C(Cc1ccccc1Br)=[N+]1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate?
The InChIKey is UNCCSPGSLYQWLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16BrF3N.CHF3O3S/c15-12-7-3-2-6-11(12)10-13(14(16,17)18)19-8-4-1-5-9-19;2-1(3,4)8(5,6)7/h2-3,6-7H,1,4-5,8-10H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate?
1-[3-(2-bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium;trifluoromethanesulfonate has a molecular weight of 484.26 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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;trifluoromethanesulfonate is sourced from PubChem (CID 135000318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).