(1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine

C14H22FN3O — CID 90088114

IUPAC(1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine
SMILESCO[C@H](c1ccc(N2CCNCC2)cc1)[C@H](N)CF
InChIInChI=1S/C14H22FN3O/c1-19-14(13(16)10-15)11-2-4-12(5-3-11)18-8-6-17-7-9-18/h2-5,13-14,17H,6-10,16H2,1H3/t13-,14-/m1/s1
InChIKeyXYHIDPYEBAAJBQ-ZIAGYGMSSA-N
MW267.35 g/mol
LogP1.08
Rot. Bonds5

About (1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine

(1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine (PubChem CID 90088114) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is (1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine.

Molecular Properties

Compound Name(1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine
PubChem CID90088114
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name(1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine
SMILESCO[C@H](c1ccc(N2CCNCC2)cc1)[C@H](N)CF
InChIInChI=1S/C14H22FN3O/c1-19-14(13(16)10-15)11-2-4-12(5-3-11)18-8-6-17-7-9-18/h2-5,13-14,17H,6-10,16H2,1H3/t13-,14-/m1/s1
InChIKeyXYHIDPYEBAAJBQ-ZIAGYGMSSA-N
XLogP1.08
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine?
The IUPAC name of (1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine (CID 90088114) is (1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine.
What is the SMILES notation for (1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine?
The canonical SMILES for (1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine is CO[C@H](c1ccc(N2CCNCC2)cc1)[C@H](N)CF.
What is the InChIKey of (1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine?
The InChIKey is XYHIDPYEBAAJBQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-19-14(13(16)10-15)11-2-4-12(5-3-11)18-8-6-17-7-9-18/h2-5,13-14,17H,6-10,16H2,1H3/t13-,14-/m1/s1.
What are the key properties of (1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine?
(1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine has a molecular weight of 267.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine is sourced from PubChem (CID 90088114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).