4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid

C₂₅H₃₄FNO₂ — CID 135158008

About 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid

4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid (PubChem CID 135158008) has the molecular formula C₂₅H₃₄FNO₂ and a molecular weight of 399.55 g/mol. Its IUPAC name is 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid
• PubChem CID: 135158008
• Molecular Formula: C₂₅H₃₄FNO₂
• Molecular Weight: 399.55 g/mol
• Exact Mass: 399.26
• IUPAC Name: 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid
• SMILES: CCCCC(C)(C)c1cc(C)c(N(CC)c2ccc(C(=O)O)c(F)c2)cc1CC
• InChI: InChI=1S/C25H34FNO2/c1-7-10-13-25(5,6)21-14-17(4)23(15-18(21)8-2)27(9-3)19-11-12-20(24(28)29)22(26)16-19/h11-12,14-16H,7-10,13H2,1-6H3,(H,28,29)
• InChIKey: MRGHCKGKTWSAAZ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.55
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid?

The IUPAC name of 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid (CID 135158008) is 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid?

The canonical SMILES for 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid is CCCCC(C)(C)c1cc(C)c(N(CC)c2ccc(C(=O)O)c(F)c2)cc1CC.

What is the InChIKey of 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid?

The InChIKey is MRGHCKGKTWSAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO2/c1-7-10-13-25(5,6)21-14-17(4)23(15-18(21)8-2)27(9-3)19-11-12-20(24(28)29)22(26)16-19/h11-12,14-16H,7-10,13H2,1-6H3,(H,28,29).

What are the key properties of 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid?

4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid has a molecular weight of 399.55 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid is sourced from PubChem (CID 135158008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135158008 — identifiers, structure, computed properties (public domain)

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