4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol

C43H48F14N4O7 — CID 161108829

About 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol

4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 161108829) has the molecular formula C43H48F14N4O7 and a molecular weight of 998.85 g/mol. Its IUPAC name is 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 161108829
• Molecular Formula: C43H48F14N4O7
• Molecular Weight: 998.85 g/mol
• Exact Mass: 998.33
• IUPAC Name: 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C#CC(C)(C)C(=O)O)c1F.Cc1ccc(CN2CCNCC2)c(C#CC(C)(C)C(=O)O)c1F.OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H23F7N2O4.C18H23FN2O2.C3H2F6O/c1-13-4-5-14(15(16(13)23)6-7-20(2,3)18(32)33)12-30-8-10-31(11-9-30)19(34)35-17(21(24,25)26)22(27,28)29;1-13-4-5-14(12-21-10-8-20-9-11-21)15(16(13)19)6-7-18(2,3)17(22)23;4-2(5,6)1(10)3(7,8)9/h4-5,17H,8-12H2,1-3H3,(H,32,33);4-5,20H,8-12H2,1-3H3,(H,22,23);1,10H
• InChIKey: UJKRWRPHMZOBIE-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 142.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.85
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol (CID 161108829) is 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C#CC(C)(C)C(=O)O)c1F.Cc1ccc(CN2CCNCC2)c(C#CC(C)(C)C(=O)O)c1F.OC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is UJKRWRPHMZOBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F7N2O4.C18H23FN2O2.C3H2F6O/c1-13-4-5-14(15(16(13)23)6-7-20(2,3)18(32)33)12-30-8-10-31(11-9-30)19(34)35-17(21(24,25)26)22(27,28)29;1-13-4-5-14(12-21-10-8-20-9-11-21)15(16(13)19)6-7-18(2,3)17(22)23;4-2(5,6)1(10)3(7,8)9/h4-5,17H,8-12H2,1-3H3,(H,32,33);4-5,20H,8-12H2,1-3H3,(H,22,23);1,10H.

What are the key properties of 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol?

4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 998.85 g/mol, XLogP of 7.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 161108829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).