CID 175323553

C21H29BF3NO2 — CID 175323553

IUPAC—
SMILES[B]OC(=O)C(CCCC)CCN1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H29BF3NO2/c1-2-3-4-18(20(27)28-22)11-14-26-12-9-17(10-13-26)15-16-5-7-19(8-6-16)21(23,24)25/h5-8,17-18H,2-4,9-15H2,1H3
InChIKeyCYZJEJLAPGRSCT-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.78
Rot. Bonds9

About CID 175323553

CID 175323553 (PubChem CID 175323553) has the molecular formula C21H29BF3NO2 and a molecular weight of 395.27 g/mol.

Molecular Properties

Compound NameCID 175323553
PubChem CID175323553
Molecular FormulaC21H29BF3NO2
Molecular Weight395.27 g/mol
Exact Mass395.22
IUPAC Name—
SMILES[B]OC(=O)C(CCCC)CCN1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H29BF3NO2/c1-2-3-4-18(20(27)28-22)11-14-26-12-9-17(10-13-26)15-16-5-7-19(8-6-16)21(23,24)25/h5-8,17-18H,2-4,9-15H2,1H3
InChIKeyCYZJEJLAPGRSCT-UHFFFAOYSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 175323553?
The IUPAC name of CID 175323553 (CID 175323553) is not available.
What is the SMILES notation for CID 175323553?
The canonical SMILES for CID 175323553 is [B]OC(=O)C(CCCC)CCN1CCC(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of CID 175323553?
The InChIKey is CYZJEJLAPGRSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BF3NO2/c1-2-3-4-18(20(27)28-22)11-14-26-12-9-17(10-13-26)15-16-5-7-19(8-6-16)21(23,24)25/h5-8,17-18H,2-4,9-15H2,1H3.
What are the key properties of CID 175323553?
CID 175323553 has a molecular weight of 395.27 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175323553 is sourced from PubChem (CID 175323553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).