(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C13H18BBrFNO2 — CID 171191384

IUPAC(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@H](N)c2cccc(F)c2Br)OC1(C)C
InChIInChI=1S/C13H18BBrFNO2/c1-12(2)13(3,4)19-14(18-12)11(17)8-6-5-7-9(16)10(8)15/h5-7,11H,17H2,1-4H3/t11-/m1/s1
InChIKeyCSYPWKNONKTYPV-LLVKDONJSA-N
MW330.01 g/mol
LogP3.22
Rot. Bonds2

About (S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191384) has the molecular formula C13H18BBrFNO2 and a molecular weight of 330.01 g/mol. Its IUPAC name is (S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191384
Molecular FormulaC13H18BBrFNO2
Molecular Weight330.01 g/mol
Exact Mass329.06
IUPAC Name(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@H](N)c2cccc(F)c2Br)OC1(C)C
InChIInChI=1S/C13H18BBrFNO2/c1-12(2)13(3,4)19-14(18-12)11(17)8-6-5-7-9(16)10(8)15/h5-7,11H,17H2,1-4H3/t11-/m1/s1
InChIKeyCSYPWKNONKTYPV-LLVKDONJSA-N
XLogP3.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.01
LogP ≤ 53.22
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

2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
CID 171191325
(S)-(2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191314
(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191036
(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191293
(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191382
(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191470
(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191395
(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191435
(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171190955
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid
CID 171190999
(1S)-1-(2-bromo-3-fluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171247886
(2-bromo-3-fluorophenyl)-[2-(trifluoromethyl)phenyl]methanamine
CID 115853945

Frequently Asked Questions

What is the IUPAC name of (S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191384) is (S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is CC1(C)OB([C@H](N)c2cccc(F)c2Br)OC1(C)C.
What is the InChIKey of (S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is CSYPWKNONKTYPV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BBrFNO2/c1-12(2)13(3,4)19-14(18-12)11(17)8-6-5-7-9(16)10(8)15/h5-7,11H,17H2,1-4H3/t11-/m1/s1.
What are the key properties of (S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 330.01 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).