3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C17H17BF2N2O2 — CID 153438039

IUPAC3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILES[C-]#[N+]c1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2cc1C(F)F
InChIInChI=1S/C17H17BF2N2O2/c1-16(2)17(3,4)24-18(23-16)12-7-6-8-13-10(12)9-11(14(19)20)15(21-5)22-13/h6-9,14H,1-4H3
InChIKeyYDGVJRCBGKUBFH-UHFFFAOYSA-N
MW330.14 g/mol
LogP4.02
Rot. Bonds2

About 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 153438039) has the molecular formula C17H17BF2N2O2 and a molecular weight of 330.14 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID153438039
Molecular FormulaC17H17BF2N2O2
Molecular Weight330.14 g/mol
Exact Mass330.14
IUPAC Name3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILES[C-]#[N+]c1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2cc1C(F)F
InChIInChI=1S/C17H17BF2N2O2/c1-16(2)17(3,4)24-18(23-16)12-7-6-8-13-10(12)9-11(14(19)20)15(21-5)22-13/h6-9,14H,1-4H3
InChIKeyYDGVJRCBGKUBFH-UHFFFAOYSA-N
XLogP4.02
TPSA35.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline with MolForge

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Related Compounds

4-Methylquinolin-2-amine
CID 231935
2-(4-Methylquinolin-2-yl)guanidine
CID 9920663
3-Pentyl-2-quinolinamine
CID 86302334
2-Amino-3-methylquinoline
CID 10953794
2-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 58422990
Butyl-aminoquinoline
CID 10703219
4-(Trifluoromethyl)quinolin-2-amine
CID 11127565
3-[(E)-pent-1-enyl]quinolin-2-amine
CID 118174563
3-Pent-4-enylquinolin-2-amine
CID 118184853
CID 46891904
CID 46891904
6-Fluoro-3-methylquinolin-2-amine
CID 17039636
2-Phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 53629011

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 153438039) is 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is [C-]#[N+]c1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is YDGVJRCBGKUBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BF2N2O2/c1-16(2)17(3,4)24-18(23-16)12-7-6-8-13-10(12)9-11(14(19)20)15(21-5)22-13/h6-9,14H,1-4H3.
What are the key properties of 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 330.14 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 153438039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).