(2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine

C17H28FN3O — CID 70646118

IUPAC(2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine
SMILESCC(C)(C)c1cc(OC[C@H](F)CN)cc(N2CCNCC2)c1
InChIInChI=1S/C17H28FN3O/c1-17(2,3)13-8-15(21-6-4-20-5-7-21)10-16(9-13)22-12-14(18)11-19/h8-10,14,20H,4-7,11-12,19H2,1-3H3/t14-/m1/s1
InChIKeyZQAWPNSKDZHSOJ-CQSZACIVSA-N
MW309.43 g/mol
LogP2.07
Rot. Bonds5

About (2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine

(2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine (PubChem CID 70646118) has the molecular formula C17H28FN3O and a molecular weight of 309.43 g/mol. Its IUPAC name is (2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine.

Molecular Properties

Compound Name(2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine
PubChem CID70646118
Molecular FormulaC17H28FN3O
Molecular Weight309.43 g/mol
Exact Mass309.22
IUPAC Name(2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine
SMILESCC(C)(C)c1cc(OC[C@H](F)CN)cc(N2CCNCC2)c1
InChIInChI=1S/C17H28FN3O/c1-17(2,3)13-8-15(21-6-4-20-5-7-21)10-16(9-13)22-12-14(18)11-19/h8-10,14,20H,4-7,11-12,19H2,1-3H3/t14-/m1/s1
InChIKeyZQAWPNSKDZHSOJ-CQSZACIVSA-N
XLogP2.07
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine?
The IUPAC name of (2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine (CID 70646118) is (2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine.
What is the SMILES notation for (2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine?
The canonical SMILES for (2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine is CC(C)(C)c1cc(OC[C@H](F)CN)cc(N2CCNCC2)c1.
What is the InChIKey of (2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine?
The InChIKey is ZQAWPNSKDZHSOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H28FN3O/c1-17(2,3)13-8-15(21-6-4-20-5-7-21)10-16(9-13)22-12-14(18)11-19/h8-10,14,20H,4-7,11-12,19H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine?
(2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine is sourced from PubChem (CID 70646118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).