CID 171558815

C13H17BF3NO3 — CID 171558815

IUPAC—
SMILESCc1cccc(C(F)(F)F)n1.[B]CC1OCCC(O)C1O
InChIInChI=1S/C7H6F3N.C6H11BO3/c1-5-3-2-4-6(11-5)7(8,9)10;7-3-5-6(9)4(8)1-2-10-5/h2-4H,1H3;4-6,8-9H,1-3H2
InChIKeyYHGVPNVWOSZWTP-UHFFFAOYSA-N
MW303.09 g/mol
LogP1.49
Rot. Bonds1

About CID 171558815

CID 171558815 (PubChem CID 171558815) has the molecular formula C13H17BF3NO3 and a molecular weight of 303.09 g/mol.

Molecular Properties

Compound NameCID 171558815
PubChem CID171558815
Molecular FormulaC13H17BF3NO3
Molecular Weight303.09 g/mol
Exact Mass303.13
IUPAC Name—
SMILESCc1cccc(C(F)(F)F)n1.[B]CC1OCCC(O)C1O
InChIInChI=1S/C7H6F3N.C6H11BO3/c1-5-3-2-4-6(11-5)7(8,9)10;7-3-5-6(9)4(8)1-2-10-5/h2-4H,1H3;4-6,8-9H,1-3H2
InChIKeyYHGVPNVWOSZWTP-UHFFFAOYSA-N
XLogP1.49
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.09
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 171558815?
The IUPAC name of CID 171558815 (CID 171558815) is not available.
What is the SMILES notation for CID 171558815?
The canonical SMILES for CID 171558815 is Cc1cccc(C(F)(F)F)n1.[B]CC1OCCC(O)C1O.
What is the InChIKey of CID 171558815?
The InChIKey is YHGVPNVWOSZWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N.C6H11BO3/c1-5-3-2-4-6(11-5)7(8,9)10;7-3-5-6(9)4(8)1-2-10-5/h2-4H,1H3;4-6,8-9H,1-3H2.
What are the key properties of CID 171558815?
CID 171558815 has a molecular weight of 303.09 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171558815 is sourced from PubChem (CID 171558815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).