CID 161473720

C17H25BF3O2 — CID 161473720

IUPAC—
SMILESC.CC(F)(F)F.O=C(O)CCC1CCC(c2ccccc2)C1.[B]
InChIInChI=1S/C14H18O2.C2H3F3.CH4.B/c15-14(16)9-7-11-6-8-13(10-11)12-4-2-1-3-5-12;1-2(3,4)5;;/h1-5,11,13H,6-10H2,(H,15,16);1H3;1H4;
InChIKeyQFJVMXGXOHGVDW-UHFFFAOYSA-N
MW329.19 g/mol
LogP5.26
Rot. Bonds4

About CID 161473720

CID 161473720 (PubChem CID 161473720) has the molecular formula C17H25BF3O2 and a molecular weight of 329.19 g/mol.

Molecular Properties

Compound NameCID 161473720
PubChem CID161473720
Molecular FormulaC17H25BF3O2
Molecular Weight329.19 g/mol
Exact Mass329.19
IUPAC Name—
SMILESC.CC(F)(F)F.O=C(O)CCC1CCC(c2ccccc2)C1.[B]
InChIInChI=1S/C14H18O2.C2H3F3.CH4.B/c15-14(16)9-7-11-6-8-13(10-11)12-4-2-1-3-5-12;1-2(3,4)5;;/h1-5,11,13H,6-10H2,(H,15,16);1H3;1H4;
InChIKeyQFJVMXGXOHGVDW-UHFFFAOYSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.19
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161473720?
The IUPAC name of CID 161473720 (CID 161473720) is not available.
What is the SMILES notation for CID 161473720?
The canonical SMILES for CID 161473720 is C.CC(F)(F)F.O=C(O)CCC1CCC(c2ccccc2)C1.[B].
What is the InChIKey of CID 161473720?
The InChIKey is QFJVMXGXOHGVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C2H3F3.CH4.B/c15-14(16)9-7-11-6-8-13(10-11)12-4-2-1-3-5-12;1-2(3,4)5;;/h1-5,11,13H,6-10H2,(H,15,16);1H3;1H4;.
What are the key properties of CID 161473720?
CID 161473720 has a molecular weight of 329.19 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161473720 is sourced from PubChem (CID 161473720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).