12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

C10H12ClFN4 — CID 171098371

IUPAC12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESFCC12CCCN1c1cc(Cl)nnc1NC2
InChIInChI=1S/C10H12ClFN4/c11-8-4-7-9(15-14-8)13-6-10(5-12)2-1-3-16(7)10/h4H,1-3,5-6H2,(H,13,15)
InChIKeyYMMSHBBFAVCQSM-UHFFFAOYSA-N
MW242.68 g/mol
LogP1.86
Rot. Bonds1

About 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 171098371) has the molecular formula C10H12ClFN4 and a molecular weight of 242.68 g/mol. Its IUPAC name is 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
PubChem CID171098371
Molecular FormulaC10H12ClFN4
Molecular Weight242.68 g/mol
Exact Mass242.07
IUPAC Name12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESFCC12CCCN1c1cc(Cl)nnc1NC2
InChIInChI=1S/C10H12ClFN4/c11-8-4-7-9(15-14-8)13-6-10(5-12)2-1-3-16(7)10/h4H,1-3,5-6H2,(H,13,15)
InChIKeyYMMSHBBFAVCQSM-UHFFFAOYSA-N
XLogP1.86
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 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 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The IUPAC name of 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 171098371) is 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.
What is the SMILES notation for 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The canonical SMILES for 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is FCC12CCCN1c1cc(Cl)nnc1NC2.
What is the InChIKey of 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The InChIKey is YMMSHBBFAVCQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN4/c11-8-4-7-9(15-14-8)13-6-10(5-12)2-1-3-16(7)10/h4H,1-3,5-6H2,(H,13,15).
What are the key properties of 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 242.68 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 171098371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).