1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine

C21H30ClF2N3 — CID 89313271

IUPAC1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine
SMILESC=C(C)CN1CCC(CCN2CCN(c3ccc(F)c(Cl)c3F)CC2)CC1
InChIInChI=1S/C21H30ClF2N3/c1-16(2)15-26-9-6-17(7-10-26)5-8-25-11-13-27(14-12-25)19-4-3-18(23)20(22)21(19)24/h3-4,17H,1,5-15H2,2H3
InChIKeyOFJLZGHZASTMJL-UHFFFAOYSA-N
MW397.94 g/mol
LogP4.42
Rot. Bonds6

About 1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine

1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine (PubChem CID 89313271) has the molecular formula C21H30ClF2N3 and a molecular weight of 397.94 g/mol. Its IUPAC name is 1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine
PubChem CID89313271
Molecular FormulaC21H30ClF2N3
Molecular Weight397.94 g/mol
Exact Mass397.21
IUPAC Name1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine
SMILESC=C(C)CN1CCC(CCN2CCN(c3ccc(F)c(Cl)c3F)CC2)CC1
InChIInChI=1S/C21H30ClF2N3/c1-16(2)15-26-9-6-17(7-10-26)5-8-25-11-13-27(14-12-25)19-4-3-18(23)20(22)21(19)24/h3-4,17H,1,5-15H2,2H3
InChIKeyOFJLZGHZASTMJL-UHFFFAOYSA-N
XLogP4.42
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.94
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine?
The IUPAC name of 1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine (CID 89313271) is 1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine.
What is the SMILES notation for 1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine?
The canonical SMILES for 1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine is C=C(C)CN1CCC(CCN2CCN(c3ccc(F)c(Cl)c3F)CC2)CC1.
What is the InChIKey of 1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine?
The InChIKey is OFJLZGHZASTMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF2N3/c1-16(2)15-26-9-6-17(7-10-26)5-8-25-11-13-27(14-12-25)19-4-3-18(23)20(22)21(19)24/h3-4,17H,1,5-15H2,2H3.
What are the key properties of 1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine?
1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine has a molecular weight of 397.94 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine is sourced from PubChem (CID 89313271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).