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

C15H18BF6NO2 — CID 171190946

IUPAC(R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@@H](N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C15H18BF6NO2/c1-12(2)13(3,4)25-16(24-12)11(23)8-5-9(14(17,18)19)7-10(6-8)15(20,21)22/h5-7,11H,23H2,1-4H3/t11-/m0/s1
InChIKeyULBKUACKXQXDCM-NSHDSACASA-N
MW369.11 g/mol
LogP4.36
Rot. Bonds2

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

(R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171190946) has the molecular formula C15H18BF6NO2 and a molecular weight of 369.11 g/mol. Its IUPAC name is (R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171190946
Molecular FormulaC15H18BF6NO2
Molecular Weight369.11 g/mol
Exact Mass369.13
IUPAC Name(R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@@H](N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C15H18BF6NO2/c1-12(2)13(3,4)25-16(24-12)11(23)8-5-9(14(17,18)19)7-10(6-8)15(20,21)22/h5-7,11H,23H2,1-4H3/t11-/m0/s1
InChIKeyULBKUACKXQXDCM-NSHDSACASA-N
XLogP4.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.11
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191470
(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191447
(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191435
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 134939690
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
(R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191068
(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191039
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol
CID 171191531
(R)-(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191111
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
(1R)-2,2,2-trifluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 171191029

Frequently Asked Questions

What is the IUPAC name of (R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171190946) is (R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is CC1(C)OB([C@@H](N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of (R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is ULBKUACKXQXDCM-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BF6NO2/c1-12(2)13(3,4)25-16(24-12)11(23)8-5-9(14(17,18)19)7-10(6-8)15(20,21)22/h5-7,11H,23H2,1-4H3/t11-/m0/s1.
What are the key properties of (R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 369.11 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[3,5-bis(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171190946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).