1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine

C14H28F3NO2 — CID 155459777

IUPAC1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine
SMILESCCC(NCCOCCOCCCC(C)C)C(F)(F)F
InChIInChI=1S/C14H28F3NO2/c1-4-13(14(15,16)17)18-7-9-20-11-10-19-8-5-6-12(2)3/h12-13,18H,4-11H2,1-3H3
InChIKeyZWKVJDCBUIVQDP-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.39
Rot. Bonds12

About 1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine

1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine (PubChem CID 155459777) has the molecular formula C14H28F3NO2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine
PubChem CID155459777
Molecular FormulaC14H28F3NO2
Molecular Weight299.38 g/mol
Exact Mass299.21
IUPAC Name1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine
SMILESCCC(NCCOCCOCCCC(C)C)C(F)(F)F
InChIInChI=1S/C14H28F3NO2/c1-4-13(14(15,16)17)18-7-9-20-11-10-19-8-5-6-12(2)3/h12-13,18H,4-11H2,1-3H3
InChIKeyZWKVJDCBUIVQDP-UHFFFAOYSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
N-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]propan-1-amine
CID 166800536
2-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-1-amine
CID 142623041
2-methyl-N-[2-(4-methylpentoxy)ethyl]butanamide
CID 156530460
6-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-2-amine
CID 54962012
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
5-(4-methylpentoxy)-N-propan-2-ylpentan-1-amine
CID 62457764
N-methyl-2-(4-methylhexoxy)ethanamine
CID 138736664
2-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propanamide
CID 138727288
N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]acetamide
CID 153390509
1,1,1-trifluoro-N,6-dimethylheptan-2-amine
CID 105029014
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine?
The IUPAC name of 1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine (CID 155459777) is 1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine is CCC(NCCOCCOCCCC(C)C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine?
The InChIKey is ZWKVJDCBUIVQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3NO2/c1-4-13(14(15,16)17)18-7-9-20-11-10-19-8-5-6-12(2)3/h12-13,18H,4-11H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine?
1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine has a molecular weight of 299.38 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine is sourced from PubChem (CID 155459777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).