CID 118597099

C17H17BrFNO3 — CID 118597099

IUPAC—
SMILESCOC1CCC2(CC1)Oc1ccc(Br)cc1C21C=C(F)C(=O)N1
InChIInChI=1S/C17H17BrFNO3/c1-22-11-4-6-16(7-5-11)17(9-13(19)15(21)20-17)12-8-10(18)2-3-14(12)23-16/h2-3,8-9,11H,4-7H2,1H3,(H,20,21)
InChIKeyXPDOOAHAAJVPFZ-UHFFFAOYSA-N
MW382.23 g/mol
LogP3.35
Rot. Bonds1

About CID 118597099

CID 118597099 (PubChem CID 118597099) has the molecular formula C17H17BrFNO3 and a molecular weight of 382.23 g/mol.

Molecular Properties

Compound NameCID 118597099
PubChem CID118597099
Molecular FormulaC17H17BrFNO3
Molecular Weight382.23 g/mol
Exact Mass381.04
IUPAC Name—
SMILESCOC1CCC2(CC1)Oc1ccc(Br)cc1C21C=C(F)C(=O)N1
InChIInChI=1S/C17H17BrFNO3/c1-22-11-4-6-16(7-5-11)17(9-13(19)15(21)20-17)12-8-10(18)2-3-14(12)23-16/h2-3,8-9,11H,4-7H2,1H3,(H,20,21)
InChIKeyXPDOOAHAAJVPFZ-UHFFFAOYSA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze CID 118597099 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 118597099?
The IUPAC name of CID 118597099 (CID 118597099) is not available.
What is the SMILES notation for CID 118597099?
The canonical SMILES for CID 118597099 is COC1CCC2(CC1)Oc1ccc(Br)cc1C21C=C(F)C(=O)N1.
What is the InChIKey of CID 118597099?
The InChIKey is XPDOOAHAAJVPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO3/c1-22-11-4-6-16(7-5-11)17(9-13(19)15(21)20-17)12-8-10(18)2-3-14(12)23-16/h2-3,8-9,11H,4-7H2,1H3,(H,20,21).
What are the key properties of CID 118597099?
CID 118597099 has a molecular weight of 382.23 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118597099 is sourced from PubChem (CID 118597099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).