1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

C17H20ClF7N2 — CID 171167831

About 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171167831) has the molecular formula C17H20ClF7N2 and a molecular weight of 420.80 g/mol. Its IUPAC name is 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

• Compound Name: 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
• PubChem CID: 171167831
• Molecular Formula: C17H20ClF7N2
• Molecular Weight: 420.80 g/mol
• Exact Mass: 420.12
• IUPAC Name: 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
• SMILES: Cl.Fc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](CC1CC1)N1CCNCC1
• InChI: InChI=1S/C17H19F7N2.ClH/c18-13-9-11(16(19,20)21)8-12(17(22,23)24)15(13)14(7-10-1-2-10)26-5-3-25-4-6-26;/h8-10,14,25H,1-7H2;1H/t14-;/m0./s1
• InChIKey: ZJMADZKFKQQYTE-UQKRIMTDSA-N
• XLogP: 5.03
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.80
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?

The IUPAC name of 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (CID 171167831) is 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.

What is the SMILES notation for 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?

The canonical SMILES for 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is Cl.Fc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](CC1CC1)N1CCNCC1.

What is the InChIKey of 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?

The InChIKey is ZJMADZKFKQQYTE-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H19F7N2.ClH/c18-13-9-11(16(19,20)21)8-12(17(22,23)24)15(13)14(7-10-1-2-10)26-5-3-25-4-6-26;/h8-10,14,25H,1-7H2;1H/t14-;/m0./s1.

What are the key properties of 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?

1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 420.80 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171167831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).