molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine

C15H32F3NO2 — CID 158718751

IUPACmolecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine
SMILESCC(C)CCCOCCOCCNC(C(C)C)C(F)(F)F.[H][H]
InChIInChI=1S/C15H30F3NO2.H2/c1-12(2)6-5-8-20-10-11-21-9-7-19-14(13(3)4)15(16,17)18;/h12-14,19H,5-11H2,1-4H3;1H
InChIKeyIJQLWMJZLQQMDJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.88
Rot. Bonds12

About molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine

molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine (PubChem CID 158718751) has the molecular formula C15H32F3NO2 and a molecular weight of 315.42 g/mol. Its IUPAC name is molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine.

Molecular Properties

Compound Namemolecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine
PubChem CID158718751
Molecular FormulaC15H32F3NO2
Molecular Weight315.42 g/mol
Exact Mass315.24
IUPAC Namemolecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine
SMILESCC(C)CCCOCCOCCNC(C(C)C)C(F)(F)F.[H][H]
InChIInChI=1S/C15H30F3NO2.H2/c1-12(2)6-5-8-20-10-11-21-9-7-19-14(13(3)4)15(16,17)18;/h12-14,19H,5-11H2,1-4H3;1H
InChIKeyIJQLWMJZLQQMDJ-UHFFFAOYSA-N
XLogP3.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine 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 molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine?
The IUPAC name of molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine (CID 158718751) is molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine.
What is the SMILES notation for molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine?
The canonical SMILES for molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine is CC(C)CCCOCCOCCNC(C(C)C)C(F)(F)F.[H][H].
What is the InChIKey of molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine?
The InChIKey is IJQLWMJZLQQMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3NO2.H2/c1-12(2)6-5-8-20-10-11-21-9-7-19-14(13(3)4)15(16,17)18;/h12-14,19H,5-11H2,1-4H3;1H.
What are the key properties of molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine?
molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine has a molecular weight of 315.42 g/mol, XLogP of 3.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine is sourced from PubChem (CID 158718751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).