2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine

C17H17FN4O — CID 155537193

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(N3CCN(c4ccc(F)cc4)CC3)nc2c1
InChIInChI=1S/C17H17FN4O/c18-12-1-4-14(5-2-12)21-7-9-22(10-8-21)17-20-15-11-13(19)3-6-16(15)23-17/h1-6,11H,7-10,19H2
InChIKeyZBLUZDMCWVXSDP-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.88
Rot. Bonds2

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine

2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine (PubChem CID 155537193) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine
PubChem CID155537193
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(N3CCN(c4ccc(F)cc4)CC3)nc2c1
InChIInChI=1S/C17H17FN4O/c18-12-1-4-14(5-2-12)21-7-9-22(10-8-21)17-20-15-11-13(19)3-6-16(15)23-17/h1-6,11H,7-10,19H2
InChIKeyZBLUZDMCWVXSDP-UHFFFAOYSA-N
XLogP2.88
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine (CID 155537193) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(N3CCN(c4ccc(F)cc4)CC3)nc2c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine?
The InChIKey is ZBLUZDMCWVXSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c18-12-1-4-14(5-2-12)21-7-9-22(10-8-21)17-20-15-11-13(19)3-6-16(15)23-17/h1-6,11H,7-10,19H2.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine?
2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine has a molecular weight of 312.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 155537193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).