1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

C17H22BFN2O4 — CID 164719806

IUPAC1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
SMILESCC1(C)OB(C2=CCN(c3ccc([N+](=O)[O-])cc3F)CC2)OC1(C)C
InChIInChI=1S/C17H22BFN2O4/c1-16(2)17(3,4)25-18(24-16)12-7-9-20(10-8-12)15-6-5-13(21(22)23)11-14(15)19/h5-7,11H,8-10H2,1-4H3
InChIKeyYKUJBVBHMDYOGI-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.50
Rot. Bonds3

About 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (PubChem CID 164719806) has the molecular formula C17H22BFN2O4 and a molecular weight of 348.18 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
PubChem CID164719806
Molecular FormulaC17H22BFN2O4
Molecular Weight348.18 g/mol
Exact Mass348.17
IUPAC Name1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
SMILESCC1(C)OB(C2=CCN(c3ccc([N+](=O)[O-])cc3F)CC2)OC1(C)C
InChIInChI=1S/C17H22BFN2O4/c1-16(2)17(3,4)25-18(24-16)12-7-9-20(10-8-12)15-6-5-13(21(22)23)11-14(15)19/h5-7,11H,8-10H2,1-4H3
InChIKeyYKUJBVBHMDYOGI-UHFFFAOYSA-N
XLogP3.50
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
4-(6,6-difluorocyclohexen-1-yl)-1-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridine
CID 164970091
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine
CID 58449644
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
CID 115766601
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
CID 69365394
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (CID 164719806) is 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is CC1(C)OB(C2=CCN(c3ccc([N+](=O)[O-])cc3F)CC2)OC1(C)C.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
The InChIKey is YKUJBVBHMDYOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFN2O4/c1-16(2)17(3,4)25-18(24-16)12-7-9-20(10-8-12)15-6-5-13(21(22)23)11-14(15)19/h5-7,11H,8-10H2,1-4H3.
What are the key properties of 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 348.18 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 164719806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).