1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine

C20H30ClFN2 — CID 66767092

IUPAC1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine
SMILESC=C(C(C)C)[C@H](CN1CCN(C(C)C)CC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H30ClFN2/c1-14(2)16(5)18(17-6-7-19(21)20(22)12-17)13-23-8-10-24(11-9-23)15(3)4/h6-7,12,14-15,18H,5,8-11,13H2,1-4H3/t18-/m0/s1
InChIKeyQKELPEWMYRWBLE-SFHVURJKSA-N
MW352.93 g/mol
LogP4.80
Rot. Bonds6

About 1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine

1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine (PubChem CID 66767092) has the molecular formula C20H30ClFN2 and a molecular weight of 352.93 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine
PubChem CID66767092
Molecular FormulaC20H30ClFN2
Molecular Weight352.93 g/mol
Exact Mass352.21
IUPAC Name1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine
SMILESC=C(C(C)C)[C@H](CN1CCN(C(C)C)CC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H30ClFN2/c1-14(2)16(5)18(17-6-7-19(21)20(22)12-17)13-23-8-10-24(11-9-23)15(3)4/h6-7,12,14-15,18H,5,8-11,13H2,1-4H3/t18-/m0/s1
InChIKeyQKELPEWMYRWBLE-SFHVURJKSA-N
XLogP4.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.93
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine (CID 66767092) is 1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine is C=C(C(C)C)[C@H](CN1CCN(C(C)C)CC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine?
The InChIKey is QKELPEWMYRWBLE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30ClFN2/c1-14(2)16(5)18(17-6-7-19(21)20(22)12-17)13-23-8-10-24(11-9-23)15(3)4/h6-7,12,14-15,18H,5,8-11,13H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine?
1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine has a molecular weight of 352.93 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 66767092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).