3-fluoro-4-(4-phenylpiperazin-1-yl)aniline

C16H18FN3 — CID 1485319

IUPAC3-fluoro-4-(4-phenylpiperazin-1-yl)aniline
SMILESNc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C16H18FN3/c17-15-12-13(18)6-7-16(15)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11,18H2
InChIKeyNNYKASCGRBDZRI-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.73
Rot. Bonds2

About 3-fluoro-4-(4-phenylpiperazin-1-yl)aniline

3-fluoro-4-(4-phenylpiperazin-1-yl)aniline (PubChem CID 1485319) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-fluoro-4-(4-phenylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(4-phenylpiperazin-1-yl)aniline
PubChem CID1485319
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name3-fluoro-4-(4-phenylpiperazin-1-yl)aniline
SMILESNc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C16H18FN3/c17-15-12-13(18)6-7-16(15)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11,18H2
InChIKeyNNYKASCGRBDZRI-UHFFFAOYSA-N
XLogP2.73
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-phenylpiperazin-1-yl)aniline?
The IUPAC name of 3-fluoro-4-(4-phenylpiperazin-1-yl)aniline (CID 1485319) is 3-fluoro-4-(4-phenylpiperazin-1-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(4-phenylpiperazin-1-yl)aniline?
The canonical SMILES for 3-fluoro-4-(4-phenylpiperazin-1-yl)aniline is Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-phenylpiperazin-1-yl)aniline?
The InChIKey is NNYKASCGRBDZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3/c17-15-12-13(18)6-7-16(15)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11,18H2.
What are the key properties of 3-fluoro-4-(4-phenylpiperazin-1-yl)aniline?
3-fluoro-4-(4-phenylpiperazin-1-yl)aniline has a molecular weight of 271.34 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-phenylpiperazin-1-yl)aniline is sourced from PubChem (CID 1485319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).