2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane

C22H33F2N3O3S — CID 144752432

About 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane

2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane (PubChem CID 144752432) has the molecular formula C22H33F2N3O3S and a molecular weight of 457.59 g/mol. Its IUPAC name is 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane.

Molecular Properties

• Compound Name: 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane
• PubChem CID: 144752432
• Molecular Formula: C22H33F2N3O3S
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.22
• IUPAC Name: 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane
• SMILES: CC.CC(F)(F)C(=O)O.CN(C)C1CCC(Oc2ncnc3sc4c(c23)CCC4)CC1
• InChI: InChI=1S/C17H23N3OS.C3H4F2O2.C2H6/c1-20(2)11-6-8-12(9-7-11)21-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16;1-3(4,5)2(6)7;1-2/h10-12H,3-9H2,1-2H3;1H3,(H,6,7);1-2H3
• InChIKey: MHTPLCOYWMZKEA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane?

The IUPAC name of 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane (CID 144752432) is 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane.

What is the SMILES notation for 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane?

The canonical SMILES for 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane is CC.CC(F)(F)C(=O)O.CN(C)C1CCC(Oc2ncnc3sc4c(c23)CCC4)CC1.

What is the InChIKey of 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane?

The InChIKey is MHTPLCOYWMZKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.C3H4F2O2.C2H6/c1-20(2)11-6-8-12(9-7-11)21-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16;1-3(4,5)2(6)7;1-2/h10-12H,3-9H2,1-2H3;1H3,(H,6,7);1-2H3.

What are the key properties of 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane?

2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane has a molecular weight of 457.59 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane is sourced from PubChem (CID 144752432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).