1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

C18H24F3N2+ — CID 11904589

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESFC(F)(F)c1cccc(N2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)c1
InChIInChI=1S/C18H23F3N2/c19-18(20,21)15-2-1-3-16(12-15)22-6-8-23(9-7-22)17-11-13-4-5-14(17)10-13/h1-3,12-14,17H,4-11H2/p+1/t13-,14+,17+/m0/s1
InChIKeyCFWJZVAHHGUKAG-JJRVBVJISA-O
MW325.40 g/mol
LogP2.60
Rot. Bonds2

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (PubChem CID 11904589) has the molecular formula C18H24F3N2+ and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
PubChem CID11904589
Molecular FormulaC18H24F3N2+
Molecular Weight325.40 g/mol
Exact Mass325.19
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESFC(F)(F)c1cccc(N2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)c1
InChIInChI=1S/C18H23F3N2/c19-18(20,21)15-2-1-3-16(12-15)22-6-8-23(9-7-22)17-11-13-4-5-14(17)10-13/h1-3,12-14,17H,4-11H2/p+1/t13-,14+,17+/m0/s1
InChIKeyCFWJZVAHHGUKAG-JJRVBVJISA-O
XLogP2.60
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium with MolForge

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Related Compounds

[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 6981925
1-cyclooctyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7441354
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 98768954
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
2-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 21096919
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 22337678
1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6983028

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (CID 11904589) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is FC(F)(F)c1cccc(N2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)c1.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The InChIKey is CFWJZVAHHGUKAG-JJRVBVJISA-O. The full InChI is InChI=1S/C18H23F3N2/c19-18(20,21)15-2-1-3-16(12-15)22-6-8-23(9-7-22)17-11-13-4-5-14(17)10-13/h1-3,12-14,17H,4-11H2/p+1/t13-,14+,17+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium has a molecular weight of 325.40 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is sourced from PubChem (CID 11904589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).