3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide

C21H31F14NO4S — CID 143403537

About 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide

3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide (PubChem CID 143403537) has the molecular formula C21H31F14NO4S and a molecular weight of 659.52 g/mol. Its IUPAC name is 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide
• PubChem CID: 143403537
• Molecular Formula: C21H31F14NO4S
• Molecular Weight: 659.52 g/mol
• Exact Mass: 659.18
• IUPAC Name: 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide
• SMILES: CC(C)CC(=O)O.CCCNS(=O)(=O)CCCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H21F14NO2S.C5H10O2/c1-2-6-31-34(32,33)7-4-3-5-10(8-11(17,13(19,20)21)14(22,23)24)9-12(18,15(25,26)27)16(28,29)30;1-4(2)3-5(6)7/h10,31H,2-9H2,1H3;4H,3H2,1-2H3,(H,6,7)
• InChIKey: CZNRSEBYFTWWNL-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.52
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide?

The IUPAC name of 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide (CID 143403537) is 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide.

What is the SMILES notation for 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide?

The canonical SMILES for 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide is CC(C)CC(=O)O.CCCNS(=O)(=O)CCCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide?

The InChIKey is CZNRSEBYFTWWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F14NO2S.C5H10O2/c1-2-6-31-34(32,33)7-4-3-5-10(8-11(17,13(19,20)21)14(22,23)24)9-12(18,15(25,26)27)16(28,29)30;1-4(2)3-5(6)7/h10,31H,2-9H2,1H3;4H,3H2,1-2H3,(H,6,7).

What are the key properties of 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide?

3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide has a molecular weight of 659.52 g/mol, XLogP of 7.67, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide is sourced from PubChem (CID 143403537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).