CID 162611151

C14H14BF4N7O3 — CID 162611151

IUPAC—
SMILES[B]c1cc(/N=C(\NO)c2nonc2OCCN/C(N)=N/CC(F)(F)F)ccc1F
InChIInChI=1S/C14H14BF4N7O3/c15-8-5-7(1-2-9(8)16)23-11(24-27)10-12(26-29-25-10)28-4-3-21-13(20)22-6-14(17,18)19/h1-2,5,27H,3-4,6H2,(H,23,24)(H3,20,21,22)
InChIKeyACABLLJKDBBJTP-UHFFFAOYSA-N
MW415.12 g/mol
LogP-0.09
Rot. Bonds7

About CID 162611151

CID 162611151 (PubChem CID 162611151) has the molecular formula C14H14BF4N7O3 and a molecular weight of 415.12 g/mol.

Molecular Properties

Compound NameCID 162611151
PubChem CID162611151
Molecular FormulaC14H14BF4N7O3
Molecular Weight415.12 g/mol
Exact Mass415.12
IUPAC Name—
SMILES[B]c1cc(/N=C(\NO)c2nonc2OCCN/C(N)=N/CC(F)(F)F)ccc1F
InChIInChI=1S/C14H14BF4N7O3/c15-8-5-7(1-2-9(8)16)23-11(24-27)10-12(26-29-25-10)28-4-3-21-13(20)22-6-14(17,18)19/h1-2,5,27H,3-4,6H2,(H,23,24)(H3,20,21,22)
InChIKeyACABLLJKDBBJTP-UHFFFAOYSA-N
XLogP-0.09
TPSA143.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.12
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162611151?
The IUPAC name of CID 162611151 (CID 162611151) is not available.
What is the SMILES notation for CID 162611151?
The canonical SMILES for CID 162611151 is [B]c1cc(/N=C(\NO)c2nonc2OCCN/C(N)=N/CC(F)(F)F)ccc1F.
What is the InChIKey of CID 162611151?
The InChIKey is ACABLLJKDBBJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BF4N7O3/c15-8-5-7(1-2-9(8)16)23-11(24-27)10-12(26-29-25-10)28-4-3-21-13(20)22-6-14(17,18)19/h1-2,5,27H,3-4,6H2,(H,23,24)(H3,20,21,22).
What are the key properties of CID 162611151?
CID 162611151 has a molecular weight of 415.12 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162611151 is sourced from PubChem (CID 162611151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).