(R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C14H20BF2NO3 — CID 171191068

IUPAC(R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@@H](N)c2ccc(OC(F)F)cc2)OC1(C)C
InChIInChI=1S/C14H20BF2NO3/c1-13(2)14(3,4)21-15(20-13)11(18)9-5-7-10(8-6-9)19-12(16)17/h5-8,11-12H,18H2,1-4H3/t11-/m0/s1
InChIKeyYMKQYFGVESNBOI-NSHDSACASA-N
MW299.13 g/mol
LogP2.92
Rot. Bonds4

About (R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191068) has the molecular formula C14H20BF2NO3 and a molecular weight of 299.13 g/mol. Its IUPAC name is (R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191068
Molecular FormulaC14H20BF2NO3
Molecular Weight299.13 g/mol
Exact Mass299.15
IUPAC Name(R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@@H](N)c2ccc(OC(F)F)cc2)OC1(C)C
InChIInChI=1S/C14H20BF2NO3/c1-13(2)14(3,4)21-15(20-13)11(18)9-5-7-10(8-6-9)19-12(16)17/h5-8,11-12H,18H2,1-4H3/t11-/m0/s1
InChIKeyYMKQYFGVESNBOI-NSHDSACASA-N
XLogP2.92
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191068) is (R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is CC1(C)OB([C@@H](N)c2ccc(OC(F)F)cc2)OC1(C)C.
What is the InChIKey of (R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is YMKQYFGVESNBOI-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BF2NO3/c1-13(2)14(3,4)21-15(20-13)11(18)9-5-7-10(8-6-9)19-12(16)17/h5-8,11-12H,18H2,1-4H3/t11-/m0/s1.
What are the key properties of (R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 299.13 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).