(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene

C13H16F2N2 — CID 134279531

About (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene

(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene (PubChem CID 134279531) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene.

Molecular Properties

• Compound Name: (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene
• PubChem CID: 134279531
• Molecular Formula: C13H16F2N2
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.13
• IUPAC Name: (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene
• SMILES: FC(F)[C@H]1C=CN2CCNCC3=CCCC1=C32
• InChI: InChI=1S/C13H16F2N2/c14-13(15)11-4-6-17-7-5-16-8-9-2-1-3-10(11)12(9)17/h2,4,6,11,13,16H,1,3,5,7-8H2/t11-/m0/s1
• InChIKey: DBZNWGFDFSJZBZ-NSHDSACASA-N
• XLogP: 2.27
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	238.28
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene?

The IUPAC name of (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene (CID 134279531) is (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene.

What is the SMILES notation for (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene?

The canonical SMILES for (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene is FC(F)[C@H]1C=CN2CCNCC3=CCCC1=C32.

What is the InChIKey of (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene?

The InChIKey is DBZNWGFDFSJZBZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F2N2/c14-13(15)11-4-6-17-7-5-16-8-9-2-1-3-10(11)12(9)17/h2,4,6,11,13,16H,1,3,5,7-8H2/t11-/m0/s1.

What are the key properties of (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene?

(4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene has a molecular weight of 238.28 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(difluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene is sourced from PubChem (CID 134279531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).