3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine

C16H23BF3N3O2 — CID 170815028

IUPAC3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCNCC(=Cc1cc(C(F)(F)F)cnc1N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12(9-22-5)7-10-6-11(16(18,19)20)8-23-13(10)21/h6-8,22H,9H2,1-5H3,(H2,21,23)
InChIKeyOXDPTXDHGAKULQ-UHFFFAOYSA-N
MW357.19 g/mol
LogP2.92
Rot. Bonds4

About 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine

3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170815028) has the molecular formula C16H23BF3N3O2 and a molecular weight of 357.19 g/mol. Its IUPAC name is 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170815028
Molecular FormulaC16H23BF3N3O2
Molecular Weight357.19 g/mol
Exact Mass357.18
IUPAC Name3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCNCC(=Cc1cc(C(F)(F)F)cnc1N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12(9-22-5)7-10-6-11(16(18,19)20)8-23-13(10)21/h6-8,22H,9H2,1-5H3,(H2,21,23)
InChIKeyOXDPTXDHGAKULQ-UHFFFAOYSA-N
XLogP2.92
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815047
tert-butyl N-[3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810141
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 170815080
2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)benzaldehyde
CID 170815219
3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814934
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803644
6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine
CID 170814597
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-2-amine
CID 170813926
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-amine
CID 170814308
2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814535
2-methoxy-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-3-amine
CID 170814465
4-amino-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814452

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine (CID 170815028) is 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine is CNCC(=Cc1cc(C(F)(F)F)cnc1N)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is OXDPTXDHGAKULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BF3N3O2/c1-14(2)15(3,4)25-17(24-14)12(9-22-5)7-10-6-11(16(18,19)20)8-23-13(10)21/h6-8,22H,9H2,1-5H3,(H2,21,23).
What are the key properties of 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine?
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 357.19 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170815028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).