[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone

C15H10F7NO — CID 579369

IUPAC[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H10F7NO/c16-10-3-1-2-8(6-10)12(24)23-11-5-4-9(7-11)13(23,14(17,18)19)15(20,21)22/h1-6,9,11H,7H2
InChIKeyAAUCBLGUBWYLGP-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.09
Rot. Bonds1

About [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone

[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone (PubChem CID 579369) has the molecular formula C15H10F7NO and a molecular weight of 353.24 g/mol. Its IUPAC name is [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone
PubChem CID579369
Molecular FormulaC15H10F7NO
Molecular Weight353.24 g/mol
Exact Mass353.07
IUPAC Name[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H10F7NO/c16-10-3-1-2-8(6-10)12(24)23-11-5-4-9(7-11)13(23,14(17,18)19)15(20,21)22/h1-6,9,11H,7H2
InChIKeyAAUCBLGUBWYLGP-UHFFFAOYSA-N
XLogP4.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone 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 [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone (CID 579369) is [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone?
The InChIKey is AAUCBLGUBWYLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F7NO/c16-10-3-1-2-8(6-10)12(24)23-11-5-4-9(7-11)13(23,14(17,18)19)15(20,21)22/h1-6,9,11H,7H2.
What are the key properties of [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone?
[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone has a molecular weight of 353.24 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 579369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).