1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C18H17ClF3N3O2 — CID 544705

IUPAC1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Cl
InChIInChI=1S/C18H17ClF3N3O2/c19-16-5-4-13(10-17(16)25(26)27)12-23-6-8-24(9-7-23)15-3-1-2-14(11-15)18(20,21)22/h1-5,10-11H,6-9,12H2
InChIKeyPWTCGONEOKKOHG-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.59
Rot. Bonds4

About 1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 544705) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID544705
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Cl
InChIInChI=1S/C18H17ClF3N3O2/c19-16-5-4-13(10-17(16)25(26)27)12-23-6-8-24(9-7-23)15-3-1-2-14(11-15)18(20,21)22/h1-5,10-11H,6-9,12H2
InChIKeyPWTCGONEOKKOHG-UHFFFAOYSA-N
XLogP4.59
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 544705) is 1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is PWTCGONEOKKOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c19-16-5-4-13(10-17(16)25(26)27)12-23-6-8-24(9-7-23)15-3-1-2-14(11-15)18(20,21)22/h1-5,10-11H,6-9,12H2.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 399.80 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 544705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).