(2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C19H31BF2N2O3 — CID 140794468

IUPAC(2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)F
InChIInChI=1S/C19H31BF2N2O3/c1-12(2)9-19(7,23)11-25-16-14(15(21)22)8-13(10-24-16)20-26-17(3,4)18(5,6)27-20/h8,10,12,15H,9,11,23H2,1-7H3/t19-/m0/s1
InChIKeyVIWHCDRFEQOOOX-IBGZPJMESA-N
MW384.28 g/mol
LogP3.46
Rot. Bonds7

About (2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 140794468) has the molecular formula C19H31BF2N2O3 and a molecular weight of 384.28 g/mol. Its IUPAC name is (2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID140794468
Molecular FormulaC19H31BF2N2O3
Molecular Weight384.28 g/mol
Exact Mass384.24
IUPAC Name(2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)F
InChIInChI=1S/C19H31BF2N2O3/c1-12(2)9-19(7,23)11-25-16-14(15(21)22)8-13(10-24-16)20-26-17(3,4)18(5,6)27-20/h8,10,12,15H,9,11,23H2,1-7H3/t19-/m0/s1
InChIKeyVIWHCDRFEQOOOX-IBGZPJMESA-N
XLogP3.46
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 153370872
3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine
CID 58042355
2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174100884
tert-butyl N-[(2S)-1-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140794469
1-[[3-(difluoromethyl)-5-(7-fluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 129279910
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine
CID 147462562
(2S)-1-[(3,5-dimethyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-amine
CID 145286374
(2R)-1-[[5-(7-chloroquinolin-4-yl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 129279919
methyl N-[4-[6-(2-amino-2,4-dimethylpentoxy)-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 123510763
methyl N-[4-[6-[(2R)-2-amino-2,4-dimethylpentoxy]-5-(difluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 129292479
[2-(2-fluoro-2-methylpropoxy)-5-(4,4,5-trimethyl-5-propyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phosphane
CID 174101839
1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
CID 153470737

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 140794468) is (2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)F.
What is the InChIKey of (2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is VIWHCDRFEQOOOX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H31BF2N2O3/c1-12(2)9-19(7,23)11-25-16-14(15(21)22)8-13(10-24-16)20-26-17(3,4)18(5,6)27-20/h8,10,12,15H,9,11,23H2,1-7H3/t19-/m0/s1.
What are the key properties of (2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 384.28 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 140794468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).