(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

C18H20FN3O — CID 155567499

IUPAC(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H20FN3O/c19-16-6-4-14(5-7-16)13-21-8-10-22(11-9-21)18(23)15-2-1-3-17(20)12-15/h1-7,12H,8-11,13,20H2
InChIKeyYAUDKOYRVVWRKD-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.37
Rot. Bonds3

About (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 155567499) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID155567499
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H20FN3O/c19-16-6-4-14(5-7-16)13-21-8-10-22(11-9-21)18(23)15-2-1-3-17(20)12-15/h1-7,12H,8-11,13,20H2
InChIKeyYAUDKOYRVVWRKD-UHFFFAOYSA-N
XLogP2.37
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 155567499) is (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is Nc1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is YAUDKOYRVVWRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c19-16-6-4-14(5-7-16)13-21-8-10-22(11-9-21)18(23)15-2-1-3-17(20)12-15/h1-7,12H,8-11,13,20H2.
What are the key properties of (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 313.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155567499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).