2-(2-methylpentoxy)-5-(trifluoromethyl)aniline

C13H18F3NO — CID 45075240

IUPAC2-(2-methylpentoxy)-5-(trifluoromethyl)aniline
SMILESCCCC(C)COc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H18F3NO/c1-3-4-9(2)8-18-12-6-5-10(7-11(12)17)13(14,15)16/h5-7,9H,3-4,8,17H2,1-2H3
InChIKeyZTDDQPIEOHKFOD-UHFFFAOYSA-N
MW261.29 g/mol
LogP4.10
Rot. Bonds5

About 2-(2-methylpentoxy)-5-(trifluoromethyl)aniline

2-(2-methylpentoxy)-5-(trifluoromethyl)aniline (PubChem CID 45075240) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-(2-methylpentoxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-methylpentoxy)-5-(trifluoromethyl)aniline
PubChem CID45075240
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2-(2-methylpentoxy)-5-(trifluoromethyl)aniline
SMILESCCCC(C)COc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H18F3NO/c1-3-4-9(2)8-18-12-6-5-10(7-11(12)17)13(14,15)16/h5-7,9H,3-4,8,17H2,1-2H3
InChIKeyZTDDQPIEOHKFOD-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentoxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-methylpentoxy)-5-(trifluoromethyl)aniline (CID 45075240) is 2-(2-methylpentoxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-methylpentoxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-methylpentoxy)-5-(trifluoromethyl)aniline is CCCC(C)COc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(2-methylpentoxy)-5-(trifluoromethyl)aniline?
The InChIKey is ZTDDQPIEOHKFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-4-9(2)8-18-12-6-5-10(7-11(12)17)13(14,15)16/h5-7,9H,3-4,8,17H2,1-2H3.
What are the key properties of 2-(2-methylpentoxy)-5-(trifluoromethyl)aniline?
2-(2-methylpentoxy)-5-(trifluoromethyl)aniline has a molecular weight of 261.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentoxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 45075240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).