N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine

C21H25ClFN3 — CID 71161998

IUPACN-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine
SMILESCC(C)(C)/N=C1/C(c2ccccc2)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C21H25ClFN3/c1-21(2,3)25-20-19(15-7-5-4-6-8-15)24-11-12-26(20)14-16-9-10-17(23)13-18(16)22/h4-10,13,19,24H,11-12,14H2,1-3H3/b25-20-
InChIKeyHJZWXMOTWSYQBB-QQTULTPQSA-N
MW373.90 g/mol
LogP4.82
Rot. Bonds3

About N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine

N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine (PubChem CID 71161998) has the molecular formula C21H25ClFN3 and a molecular weight of 373.90 g/mol. Its IUPAC name is N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine.

Molecular Properties

Compound NameN-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine
PubChem CID71161998
Molecular FormulaC21H25ClFN3
Molecular Weight373.90 g/mol
Exact Mass373.17
IUPAC NameN-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine
SMILESCC(C)(C)/N=C1/C(c2ccccc2)NCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C21H25ClFN3/c1-21(2,3)25-20-19(15-7-5-4-6-8-15)24-11-12-26(20)14-16-9-10-17(23)13-18(16)22/h4-10,13,19,24H,11-12,14H2,1-3H3/b25-20-
InChIKeyHJZWXMOTWSYQBB-QQTULTPQSA-N
XLogP4.82
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine?
The IUPAC name of N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine (CID 71161998) is N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine.
What is the SMILES notation for N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine?
The canonical SMILES for N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine is CC(C)(C)/N=C1/C(c2ccccc2)NCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine?
The InChIKey is HJZWXMOTWSYQBB-QQTULTPQSA-N. The full InChI is InChI=1S/C21H25ClFN3/c1-21(2,3)25-20-19(15-7-5-4-6-8-15)24-11-12-26(20)14-16-9-10-17(23)13-18(16)22/h4-10,13,19,24H,11-12,14H2,1-3H3/b25-20-.
What are the key properties of N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine?
N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine has a molecular weight of 373.90 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine is sourced from PubChem (CID 71161998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).