CID 155646142

C18H19BFN4O3 — CID 155646142

IUPAC—
SMILESO=C[B]N1CCN(c2cccc(NCc3cccc(F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19BFN4O3/c20-15-4-1-3-14(11-15)12-21-16-5-2-6-17(18(16)24(26)27)22-7-9-23(10-8-22)19-13-25/h1-6,11,13,21H,7-10,12H2
InChIKeyLTNGFNACMNQYTA-UHFFFAOYSA-N
MW369.19 g/mol
LogP2.28
Rot. Bonds7

About CID 155646142

CID 155646142 (PubChem CID 155646142) has the molecular formula C18H19BFN4O3 and a molecular weight of 369.19 g/mol.

Molecular Properties

Compound NameCID 155646142
PubChem CID155646142
Molecular FormulaC18H19BFN4O3
Molecular Weight369.19 g/mol
Exact Mass369.15
IUPAC Name—
SMILESO=C[B]N1CCN(c2cccc(NCc3cccc(F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19BFN4O3/c20-15-4-1-3-14(11-15)12-21-16-5-2-6-17(18(16)24(26)27)22-7-9-23(10-8-22)19-13-25/h1-6,11,13,21H,7-10,12H2
InChIKeyLTNGFNACMNQYTA-UHFFFAOYSA-N
XLogP2.28
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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CID 174548750
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
CID 158089501
CID 158089501
3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
CID 133439770
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
CID 75477742
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108
3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline
CID 80854448

Frequently Asked Questions

What is the IUPAC name of CID 155646142?
The IUPAC name of CID 155646142 (CID 155646142) is not available.
What is the SMILES notation for CID 155646142?
The canonical SMILES for CID 155646142 is O=C[B]N1CCN(c2cccc(NCc3cccc(F)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of CID 155646142?
The InChIKey is LTNGFNACMNQYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BFN4O3/c20-15-4-1-3-14(11-15)12-21-16-5-2-6-17(18(16)24(26)27)22-7-9-23(10-8-22)19-13-25/h1-6,11,13,21H,7-10,12H2.
What are the key properties of CID 155646142?
CID 155646142 has a molecular weight of 369.19 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155646142 is sourced from PubChem (CID 155646142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).