(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine

C21H27BFNO3 — CID 66635911

IUPAC(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine
SMILESCC1(C)OB(c2ccc(OC[C@H](N)Cc3ccccc3)cc2F)OC1(C)C
InChIInChI=1S/C21H27BFNO3/c1-20(2)21(3,4)27-22(26-20)18-11-10-17(13-19(18)23)25-14-16(24)12-15-8-6-5-7-9-15/h5-11,13,16H,12,14,24H2,1-4H3/t16-/m1/s1
InChIKeyJGNNGYBFMHNVEX-MRXNPFEDSA-N
MW371.26 g/mol
LogP3.07
Rot. Bonds6

About (2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine

(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine (PubChem CID 66635911) has the molecular formula C21H27BFNO3 and a molecular weight of 371.26 g/mol. Its IUPAC name is (2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine
PubChem CID66635911
Molecular FormulaC21H27BFNO3
Molecular Weight371.26 g/mol
Exact Mass371.21
IUPAC Name(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine
SMILESCC1(C)OB(c2ccc(OC[C@H](N)Cc3ccccc3)cc2F)OC1(C)C
InChIInChI=1S/C21H27BFNO3/c1-20(2)21(3,4)27-22(26-20)18-11-10-17(13-19(18)23)25-14-16(24)12-15-8-6-5-7-9-15/h5-11,13,16H,12,14,24H2,1-4H3/t16-/m1/s1
InChIKeyJGNNGYBFMHNVEX-MRXNPFEDSA-N
XLogP3.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Dextrofemine
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine?
The IUPAC name of (2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine (CID 66635911) is (2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine is CC1(C)OB(c2ccc(OC[C@H](N)Cc3ccccc3)cc2F)OC1(C)C.
What is the InChIKey of (2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine?
The InChIKey is JGNNGYBFMHNVEX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27BFNO3/c1-20(2)21(3,4)27-22(26-20)18-11-10-17(13-19(18)23)25-14-16(24)12-15-8-6-5-7-9-15/h5-11,13,16H,12,14,24H2,1-4H3/t16-/m1/s1.
What are the key properties of (2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine?
(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine has a molecular weight of 371.26 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 66635911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).