1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

C21H28F3N2+ — CID 11904585

IUPAC1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESCC1(C)[C@H]2CC=C(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]1C2
InChIInChI=1S/C21H27F3N2/c1-20(2)16-7-6-15(19(20)13-16)14-25-8-10-26(11-9-25)18-5-3-4-17(12-18)21(22,23)24/h3-6,12,16,19H,7-11,13-14H2,1-2H3/p+1/t16-,19-/m0/s1
InChIKeyBJWOJNPXRMBTHI-LPHOPBHVSA-O
MW365.46 g/mol
LogP3.40
Rot. Bonds3

About 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (PubChem CID 11904585) has the molecular formula C21H28F3N2+ and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.

Molecular Properties

Compound Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
PubChem CID11904585
Molecular FormulaC21H28F3N2+
Molecular Weight365.46 g/mol
Exact Mass365.22
IUPAC Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESCC1(C)[C@H]2CC=C(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]1C2
InChIInChI=1S/C21H27F3N2/c1-20(2)16-7-6-15(19(20)13-16)14-25-8-10-26(11-9-25)18-5-3-4-17(12-18)21(22,23)24/h3-6,12,16,19H,7-11,13-14H2,1-2H3/p+1/t16-,19-/m0/s1
InChIKeyBJWOJNPXRMBTHI-LPHOPBHVSA-O
XLogP3.40
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
1-(naphthalen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961989
1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6983028
(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 11916661
1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7060371
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
CID 8547871
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7125783
1-cyclooctyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7441354
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide
CID 42724052
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
N-naphthalen-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548032
N-(4-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8547670

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (CID 11904585) is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.
What is the SMILES notation for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The canonical SMILES for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is CC1(C)[C@H]2CC=C(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]1C2.
What is the InChIKey of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The InChIKey is BJWOJNPXRMBTHI-LPHOPBHVSA-O. The full InChI is InChI=1S/C21H27F3N2/c1-20(2)16-7-6-15(19(20)13-16)14-25-8-10-26(11-9-25)18-5-3-4-17(12-18)21(22,23)24/h3-6,12,16,19H,7-11,13-14H2,1-2H3/p+1/t16-,19-/m0/s1.
What are the key properties of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium has a molecular weight of 365.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is sourced from PubChem (CID 11904585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).