CID 174091017

C13H26BF2NO2 — CID 174091017

IUPAC—
SMILES[B]C(F)(F)C(C)NCCOCCOCCCC(C)C
InChIInChI=1S/C13H26BF2NO2/c1-11(2)5-4-7-18-9-10-19-8-6-17-12(3)13(14,15)16/h11-12,17H,4-10H2,1-3H3
InChIKeyGXCBONKJYYCQQZ-UHFFFAOYSA-N
MW277.16 g/mol
LogP2.20
Rot. Bonds12

About CID 174091017

CID 174091017 (PubChem CID 174091017) has the molecular formula C13H26BF2NO2 and a molecular weight of 277.16 g/mol.

Molecular Properties

Compound NameCID 174091017
PubChem CID174091017
Molecular FormulaC13H26BF2NO2
Molecular Weight277.16 g/mol
Exact Mass277.20
IUPAC Name—
SMILES[B]C(F)(F)C(C)NCCOCCOCCCC(C)C
InChIInChI=1S/C13H26BF2NO2/c1-11(2)5-4-7-18-9-10-19-8-6-17-12(3)13(14,15)16/h11-12,17H,4-10H2,1-3H3
InChIKeyGXCBONKJYYCQQZ-UHFFFAOYSA-N
XLogP2.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174091017?
The IUPAC name of CID 174091017 (CID 174091017) is not available.
What is the SMILES notation for CID 174091017?
The canonical SMILES for CID 174091017 is [B]C(F)(F)C(C)NCCOCCOCCCC(C)C.
What is the InChIKey of CID 174091017?
The InChIKey is GXCBONKJYYCQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BF2NO2/c1-11(2)5-4-7-18-9-10-19-8-6-17-12(3)13(14,15)16/h11-12,17H,4-10H2,1-3H3.
What are the key properties of CID 174091017?
CID 174091017 has a molecular weight of 277.16 g/mol, XLogP of 2.20, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174091017 is sourced from PubChem (CID 174091017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).