CID 158089501

C19H21BF2N3O3 — CID 158089501

IUPAC—
SMILESC=C/C(F)=C(F)\C=C\CCc1cccc(N2CCN([B]C=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H21BF2N3O3/c1-2-16(21)17(22)8-4-3-6-15-7-5-9-18(19(15)25(27)28)23-10-12-24(13-11-23)20-14-26/h2,4-5,7-9,14H,1,3,6,10-13H2/b8-4+,17-16-
InChIKeyCRQGUWPQQBTUFH-ZBRDQRSESA-N
MW388.20 g/mol
LogP3.35
Rot. Bonds9

About CID 158089501

CID 158089501 (PubChem CID 158089501) has the molecular formula C19H21BF2N3O3 and a molecular weight of 388.20 g/mol.

Molecular Properties

Compound NameCID 158089501
PubChem CID158089501
Molecular FormulaC19H21BF2N3O3
Molecular Weight388.20 g/mol
Exact Mass388.16
IUPAC Name—
SMILESC=C/C(F)=C(F)\C=C\CCc1cccc(N2CCN([B]C=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H21BF2N3O3/c1-2-16(21)17(22)8-4-3-6-15-7-5-9-18(19(15)25(27)28)23-10-12-24(13-11-23)20-14-26/h2,4-5,7-9,14H,1,3,6,10-13H2/b8-4+,17-16-
InChIKeyCRQGUWPQQBTUFH-ZBRDQRSESA-N
XLogP3.35
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate
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4,4-diethyl-1-(3-fluoro-2-nitrophenyl)piperidine
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1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
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2-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of CID 158089501?
The IUPAC name of CID 158089501 (CID 158089501) is not available.
What is the SMILES notation for CID 158089501?
The canonical SMILES for CID 158089501 is C=C/C(F)=C(F)\C=C\CCc1cccc(N2CCN([B]C=O)CC2)c1[N+](=O)[O-].
What is the InChIKey of CID 158089501?
The InChIKey is CRQGUWPQQBTUFH-ZBRDQRSESA-N. The full InChI is InChI=1S/C19H21BF2N3O3/c1-2-16(21)17(22)8-4-3-6-15-7-5-9-18(19(15)25(27)28)23-10-12-24(13-11-23)20-14-26/h2,4-5,7-9,14H,1,3,6,10-13H2/b8-4+,17-16-.
What are the key properties of CID 158089501?
CID 158089501 has a molecular weight of 388.20 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158089501 is sourced from PubChem (CID 158089501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).