CID 171557570

C15H22BF3N2O3 — CID 171557570

IUPAC—
SMILESCc1nccc(C(F)(F)F)n1.[B]C1OC(C(C)CC)CC(O)C1O
InChIInChI=1S/C9H17BO3.C6H5F3N2/c1-3-5(2)7-4-6(11)8(12)9(10)13-7;1-4-10-3-2-5(11-4)6(7,8)9/h5-9,11-12H,3-4H2,1-2H3;2-3H,1H3
InChIKeyMKSVPAFESNTQAX-UHFFFAOYSA-N
MW346.16 g/mol
LogP1.84
Rot. Bonds2

About CID 171557570

CID 171557570 (PubChem CID 171557570) has the molecular formula C15H22BF3N2O3 and a molecular weight of 346.16 g/mol.

Molecular Properties

Compound NameCID 171557570
PubChem CID171557570
Molecular FormulaC15H22BF3N2O3
Molecular Weight346.16 g/mol
Exact Mass346.17
IUPAC Name—
SMILESCc1nccc(C(F)(F)F)n1.[B]C1OC(C(C)CC)CC(O)C1O
InChIInChI=1S/C9H17BO3.C6H5F3N2/c1-3-5(2)7-4-6(11)8(12)9(10)13-7;1-4-10-3-2-5(11-4)6(7,8)9/h5-9,11-12H,3-4H2,1-2H3;2-3H,1H3
InChIKeyMKSVPAFESNTQAX-UHFFFAOYSA-N
XLogP1.84
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 171557570?
The IUPAC name of CID 171557570 (CID 171557570) is not available.
What is the SMILES notation for CID 171557570?
The canonical SMILES for CID 171557570 is Cc1nccc(C(F)(F)F)n1.[B]C1OC(C(C)CC)CC(O)C1O.
What is the InChIKey of CID 171557570?
The InChIKey is MKSVPAFESNTQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO3.C6H5F3N2/c1-3-5(2)7-4-6(11)8(12)9(10)13-7;1-4-10-3-2-5(11-4)6(7,8)9/h5-9,11-12H,3-4H2,1-2H3;2-3H,1H3.
What are the key properties of CID 171557570?
CID 171557570 has a molecular weight of 346.16 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171557570 is sourced from PubChem (CID 171557570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).