(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C13H18BBrClNO2 — CID 171191036

IUPAC(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@@H](N)c2cc(Cl)ccc2Br)OC1(C)C
InChIInChI=1S/C13H18BBrClNO2/c1-12(2)13(3,4)19-14(18-12)11(17)9-7-8(16)5-6-10(9)15/h5-7,11H,17H2,1-4H3/t11-/m0/s1
InChIKeyQYQATXMFDHALAI-NSHDSACASA-N
MW346.46 g/mol
LogP3.73
Rot. Bonds2

About (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191036) has the molecular formula C13H18BBrClNO2 and a molecular weight of 346.46 g/mol. Its IUPAC name is (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191036
Molecular FormulaC13H18BBrClNO2
Molecular Weight346.46 g/mol
Exact Mass345.03
IUPAC Name(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@@H](N)c2cc(Cl)ccc2Br)OC1(C)C
InChIInChI=1S/C13H18BBrClNO2/c1-12(2)13(3,4)19-14(18-12)11(17)9-7-8(16)5-6-10(9)15/h5-7,11H,17H2,1-4H3/t11-/m0/s1
InChIKeyQYQATXMFDHALAI-NSHDSACASA-N
XLogP3.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine with MolForge

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Related Compounds

(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191435
ethyl 3-(2-bromo-5-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816984
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol
CID 171191267
(S)-(4-bromo-2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191390
(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191384
(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191039
(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171190955
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
CID 171191325
(S)-(2,4-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191328
(R)-(2-bromo-5-chlorophenyl)-cyclopropylmethanamine
CID 97290672
(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171223288
(S)-(2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191314

Frequently Asked Questions

What is the IUPAC name of (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191036) is (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is CC1(C)OB([C@@H](N)c2cc(Cl)ccc2Br)OC1(C)C.
What is the InChIKey of (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is QYQATXMFDHALAI-NSHDSACASA-N. The full InChI is InChI=1S/C13H18BBrClNO2/c1-12(2)13(3,4)19-14(18-12)11(17)9-7-8(16)5-6-10(9)15/h5-7,11H,17H2,1-4H3/t11-/m0/s1.
What are the key properties of (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 346.46 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).