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

C16H21BClF3N2O2 — CID 170815047

IUPAC3-[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
SMILESCNCC(=Cc1cc(C(F)(F)F)cnc1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BClF3N2O2/c1-14(2)15(3,4)25-17(24-14)12(9-22-5)7-10-6-11(16(19,20)21)8-23-13(10)18/h6-8,22H,9H2,1-5H3
InChIKeyNARZWVBAPBCHBC-UHFFFAOYSA-N
MW376.62 g/mol
LogP3.99
Rot. Bonds4

About 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

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 (PubChem CID 170815047) has the molecular formula C16H21BClF3N2O2 and a molecular weight of 376.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID170815047
Molecular FormulaC16H21BClF3N2O2
Molecular Weight376.62 g/mol
Exact Mass376.13
IUPAC Name3-[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
SMILESCNCC(=Cc1cc(C(F)(F)F)cnc1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BClF3N2O2/c1-14(2)15(3,4)25-17(24-14)12(9-22-5)7-10-6-11(16(19,20)21)8-23-13(10)18/h6-8,22H,9H2,1-5H3
InChIKeyNARZWVBAPBCHBC-UHFFFAOYSA-N
XLogP3.99
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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
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
3-(6-chloro-5-fluoro-3-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814220
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
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
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
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
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid
CID 170806729
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde
CID 170814261
2,5-dimethoxy-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170815244
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC(=Cc1cc(C(F)(F)F)cnc1Cl)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is NARZWVBAPBCHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BClF3N2O2/c1-14(2)15(3,4)25-17(24-14)12(9-22-5)7-10-6-11(16(19,20)21)8-23-13(10)18/h6-8,22H,9H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 376.62 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170815047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).