CID 91599633

C14H7BF4N2 — CID 91599633

IUPAC—
SMILES[B]c1cc(C(F)(F)F)cc2[nH]c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C14H7BF4N2/c15-10-5-8(14(17,18)19)6-11-12(10)21-13(20-11)7-1-3-9(16)4-2-7/h1-6H,(H,20,21)
InChIKeyUWPJPYRCTSUPSG-UHFFFAOYSA-N
MW290.03 g/mol
LogP3.18
Rot. Bonds1

About CID 91599633

CID 91599633 (PubChem CID 91599633) has the molecular formula C14H7BF4N2 and a molecular weight of 290.03 g/mol.

Molecular Properties

Compound NameCID 91599633
PubChem CID91599633
Molecular FormulaC14H7BF4N2
Molecular Weight290.03 g/mol
Exact Mass290.06
IUPAC Name—
SMILES[B]c1cc(C(F)(F)F)cc2[nH]c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C14H7BF4N2/c15-10-5-8(14(17,18)19)6-11-12(10)21-13(20-11)7-1-3-9(16)4-2-7/h1-6H,(H,20,21)
InChIKeyUWPJPYRCTSUPSG-UHFFFAOYSA-N
XLogP3.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.03
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91599633?
The IUPAC name of CID 91599633 (CID 91599633) is not available.
What is the SMILES notation for CID 91599633?
The canonical SMILES for CID 91599633 is [B]c1cc(C(F)(F)F)cc2[nH]c(-c3ccc(F)cc3)nc12.
What is the InChIKey of CID 91599633?
The InChIKey is UWPJPYRCTSUPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BF4N2/c15-10-5-8(14(17,18)19)6-11-12(10)21-13(20-11)7-1-3-9(16)4-2-7/h1-6H,(H,20,21).
What are the key properties of CID 91599633?
CID 91599633 has a molecular weight of 290.03 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91599633 is sourced from PubChem (CID 91599633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).