7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid

C15H21F3N2O2 — CID 68620269

IUPAC7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid
SMILESCc1cc(N)c(NCCCCCCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-10-8-12(19)13(9-11(10)15(16,17)18)20-7-5-3-2-4-6-14(21)22/h8-9,20H,2-7,19H2,1H3,(H,21,22)
InChIKeyOYKZJESLKKHGNH-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.04
Rot. Bonds8

About 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid

7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid (PubChem CID 68620269) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid.

Molecular Properties

Compound Name7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid
PubChem CID68620269
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid
SMILESCc1cc(N)c(NCCCCCCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-10-8-12(19)13(9-11(10)15(16,17)18)20-7-5-3-2-4-6-14(21)22/h8-9,20H,2-7,19H2,1H3,(H,21,22)
InChIKeyOYKZJESLKKHGNH-UHFFFAOYSA-N
XLogP4.04
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid?
The IUPAC name of 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid (CID 68620269) is 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid.
What is the SMILES notation for 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid?
The canonical SMILES for 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid is Cc1cc(N)c(NCCCCCCC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid?
The InChIKey is OYKZJESLKKHGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-10-8-12(19)13(9-11(10)15(16,17)18)20-7-5-3-2-4-6-14(21)22/h8-9,20H,2-7,19H2,1H3,(H,21,22).
What are the key properties of 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid?
7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid has a molecular weight of 318.34 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoic acid is sourced from PubChem (CID 68620269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).