(R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C14H20BF2NO3 — CID 171191241

IUPAC(R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCOc1cc(F)c([C@H](N)B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C14H20BF2NO3/c1-13(2)14(3,4)21-15(20-13)12(18)11-9(16)6-8(19-5)7-10(11)17/h6-7,12H,18H2,1-5H3/t12-/m0/s1
InChIKeyFUFUBCXJKXVXBL-LBPRGKRZSA-N
MW299.13 g/mol
LogP2.60
Rot. Bonds3

About (R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191241) has the molecular formula C14H20BF2NO3 and a molecular weight of 299.13 g/mol. Its IUPAC name is (R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191241
Molecular FormulaC14H20BF2NO3
Molecular Weight299.13 g/mol
Exact Mass299.15
IUPAC Name(R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCOc1cc(F)c([C@H](N)B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C14H20BF2NO3/c1-13(2)14(3,4)21-15(20-13)12(18)11-9(16)6-8(19-5)7-10(11)17/h6-7,12H,18H2,1-5H3/t12-/m0/s1
InChIKeyFUFUBCXJKXVXBL-LBPRGKRZSA-N
XLogP2.60
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-(2,4,6-trimethoxyphenyl)methanamine
CID 171191327
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3,5-dimethoxyphenol
CID 171191350
(S)-(2,4-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191328
1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992878
(1S)-1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992875
(5-bromofuran-2-yl)-(2,6-difluoro-4-methoxyphenyl)methanamine
CID 54880486
(2,6-difluoro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)methanamine
CID 60965951
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
(2,6-difluoro-4-methoxyphenyl)-(2,5-dimethylfuran-3-yl)methanamine
CID 54880487
(2,6-difluoro-4-methoxyphenyl)-(4-propan-2-ylphenyl)methanamine
CID 60964329
(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)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191241) is (R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is COc1cc(F)c([C@H](N)B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of (R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is FUFUBCXJKXVXBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BF2NO3/c1-13(2)14(3,4)21-15(20-13)12(18)11-9(16)6-8(19-5)7-10(11)17/h6-7,12H,18H2,1-5H3/t12-/m0/s1.
What are the key properties of (R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 299.13 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(2,6-difluoro-4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).