1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)

C22H22ClF7N2O4 — CID 87836790

IUPAC1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(Cl)c1CC(c1ccccc1)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20ClFN2.2C2HF3O2/c19-16-7-4-8-17(20)15(16)13-18(14-5-2-1-3-6-14)22-11-9-21-10-12-22;2*3-2(4,5)1(6)7/h1-8,18,21H,9-13H2;2*(H,6,7)
InChIKeyMKOICTRVFMOQEI-UHFFFAOYSA-N
MW546.87 g/mol
LogP4.93
Rot. Bonds4

About 1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)

1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87836790) has the molecular formula C22H22ClF7N2O4 and a molecular weight of 546.87 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87836790
Molecular FormulaC22H22ClF7N2O4
Molecular Weight546.87 g/mol
Exact Mass546.12
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(Cl)c1CC(c1ccccc1)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20ClFN2.2C2HF3O2/c19-16-7-4-8-17(20)15(16)13-18(14-5-2-1-3-6-14)22-11-9-21-10-12-22;2*3-2(4,5)1(6)7/h1-8,18,21H,9-13H2;2*(H,6,7)
InChIKeyMKOICTRVFMOQEI-UHFFFAOYSA-N
XLogP4.93
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.87
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
N'-benzyl-N'-[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796762
N'-benzyl-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796792
N',N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796797

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid) (CID 87836790) is 1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(Cl)c1CC(c1ccccc1)N1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MKOICTRVFMOQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2.2C2HF3O2/c19-16-7-4-8-17(20)15(16)13-18(14-5-2-1-3-6-14)22-11-9-21-10-12-22;2*3-2(4,5)1(6)7/h1-8,18,21H,9-13H2;2*(H,6,7).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.87 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]piperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87836790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).