8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid

C18H26F3NO2 — CID 21319320

IUPAC8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid
SMILESCC(C)C(CCCCCC(=O)O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H26F3NO2/c1-13(2)16(9-4-3-5-10-17(23)24)22-12-14-7-6-8-15(11-14)18(19,20)21/h6-8,11,13,16,22H,3-5,9-10,12H2,1-2H3,(H,23,24)
InChIKeyLMIIBPDTVMFWJE-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.85
Rot. Bonds10

About 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid

8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid (PubChem CID 21319320) has the molecular formula C18H26F3NO2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid.

Molecular Properties

Compound Name8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid
PubChem CID21319320
Molecular FormulaC18H26F3NO2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid
SMILESCC(C)C(CCCCCC(=O)O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H26F3NO2/c1-13(2)16(9-4-3-5-10-17(23)24)22-12-14-7-6-8-15(11-14)18(19,20)21/h6-8,11,13,16,22H,3-5,9-10,12H2,1-2H3,(H,23,24)
InChIKeyLMIIBPDTVMFWJE-UHFFFAOYSA-N
XLogP4.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid?
The IUPAC name of 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid (CID 21319320) is 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid.
What is the SMILES notation for 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid?
The canonical SMILES for 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid is CC(C)C(CCCCCC(=O)O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid?
The InChIKey is LMIIBPDTVMFWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO2/c1-13(2)16(9-4-3-5-10-17(23)24)22-12-14-7-6-8-15(11-14)18(19,20)21/h6-8,11,13,16,22H,3-5,9-10,12H2,1-2H3,(H,23,24).
What are the key properties of 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid?
8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid has a molecular weight of 345.41 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonanoic acid is sourced from PubChem (CID 21319320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).