CID 177400217

C17H18FN2O — CID 177400217

IUPAC—
SMILESCCCC[N+]([O-])/C(=N\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H18FN2O/c1-2-3-13-20(21)17(14-7-5-4-6-8-14)19-16-11-9-15(18)10-12-16/h4-12H,2-3,13H2,1H3/b19-17-
InChIKeyIPWPXATULIIPPO-ZPHPHTNESA-N
MW285.34 g/mol
LogP4.34
Rot. Bonds5

About CID 177400217

CID 177400217 (PubChem CID 177400217) has the molecular formula C17H18FN2O and a molecular weight of 285.34 g/mol.

Molecular Properties

Compound NameCID 177400217
PubChem CID177400217
Molecular FormulaC17H18FN2O
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name—
SMILESCCCC[N+]([O-])/C(=N\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H18FN2O/c1-2-3-13-20(21)17(14-7-5-4-6-8-14)19-16-11-9-15(18)10-12-16/h4-12H,2-3,13H2,1H3/b19-17-
InChIKeyIPWPXATULIIPPO-ZPHPHTNESA-N
XLogP4.34
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 177400217 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 177400217?
The IUPAC name of CID 177400217 (CID 177400217) is not available.
What is the SMILES notation for CID 177400217?
The canonical SMILES for CID 177400217 is CCCC[N+]([O-])/C(=N\c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of CID 177400217?
The InChIKey is IPWPXATULIIPPO-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H18FN2O/c1-2-3-13-20(21)17(14-7-5-4-6-8-14)19-16-11-9-15(18)10-12-16/h4-12H,2-3,13H2,1H3/b19-17-.
What are the key properties of CID 177400217?
CID 177400217 has a molecular weight of 285.34 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177400217 is sourced from PubChem (CID 177400217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).