1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide

C₂₀H₁₄F₁₃NO — CID 144913560

About 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide

1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide (PubChem CID 144913560) has the molecular formula C₂₀H₁₄F₁₃NO and a molecular weight of 531.31 g/mol. Its IUPAC name is 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
• PubChem CID: 144913560
• Molecular Formula: C₂₀H₁₄F₁₃NO
• Molecular Weight: 531.31 g/mol
• Exact Mass: 531.09
• IUPAC Name: 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
• SMILES: CCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C11H8F7NO.C9H6F6/c1-2-3-4(20)19-10-8(14)6(12)5(11(16,17)18)7(13)9(10)15;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-3H2,1H3,(H,19,20);2-4H,1H3
• InChIKey: LJWAGOGTNRAETK-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.31
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide?

The IUPAC name of 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide (CID 144913560) is 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide.

What is the SMILES notation for 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide?

The canonical SMILES for 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide is CCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide?

The InChIKey is LJWAGOGTNRAETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F7NO.C9H6F6/c1-2-3-4(20)19-10-8(14)6(12)5(11(16,17)18)7(13)9(10)15;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-3H2,1H3,(H,19,20);2-4H,1H3.

What are the key properties of 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide?

1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 531.31 g/mol, XLogP of 8.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 144913560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144913560 — identifiers, structure, computed properties (public domain)

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