1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)

C22H23ClF6N2O4 — CID 87836529

IUPAC1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccccc1CC(c1ccccc1)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN2.2C2HF3O2/c19-17-9-5-4-8-16(17)14-18(15-6-2-1-3-7-15)21-12-10-20-11-13-21;2*3-2(4,5)1(6)7/h1-9,18,20H,10-14H2;2*(H,6,7)
InChIKeyITSCFXCNFKSGES-UHFFFAOYSA-N
MW528.88 g/mol
LogP4.80
Rot. Bonds4

About 1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)

1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87836529) has the molecular formula C22H23ClF6N2O4 and a molecular weight of 528.88 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87836529
Molecular FormulaC22H23ClF6N2O4
Molecular Weight528.88 g/mol
Exact Mass528.13
IUPAC Name1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccccc1CC(c1ccccc1)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN2.2C2HF3O2/c19-17-9-5-4-8-16(17)14-18(15-6-2-1-3-7-15)21-12-10-20-11-13-21;2*3-2(4,5)1(6)7/h1-9,18,20H,10-14H2;2*(H,6,7)
InChIKeyITSCFXCNFKSGES-UHFFFAOYSA-N
XLogP4.80
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.88
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
(E)-but-2-enedioic acid;N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411225
1-(2-(2-Chlorophenyl)-1-(3-fluorophenyl)ethyl)piperazine
CID 44414690
1-(2-(2-Chlorophenyl)-1-(4-fluorophenyl)ethyl)piperazine
CID 44414692
1-(2-(2-Chlorophenyl)-1-(2-fluorophenyl)ethyl)piperazine
CID 44414762
2-(2-chlorophenyl)-N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 44535997
N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-(2,6-dichlorophenyl)ethanamine;2,2,2-trifluoroacetic acid
CID 44536001
N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536484
N-[(4-chlorophenyl)methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536498
1-[(2-Chlorophenyl)(phenyl)methyl]piperazine
CID 5234748
N-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536482
1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536508

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid) (CID 87836529) is 1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid) is Clc1ccccc1CC(c1ccccc1)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ITSCFXCNFKSGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2.2C2HF3O2/c19-17-9-5-4-8-16(17)14-18(15-6-2-1-3-7-15)21-12-10-20-11-13-21;2*3-2(4,5)1(6)7/h1-9,18,20H,10-14H2;2*(H,6,7).
What are the key properties of 1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.88 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87836529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).