5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine

C12H24F3NO — CID 63827134

IUPAC5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine
SMILESCCC(C)CC(CC)NCCOCC(F)(F)F
InChIInChI=1S/C12H24F3NO/c1-4-10(3)8-11(5-2)16-6-7-17-9-12(13,14)15/h10-11,16H,4-9H2,1-3H3
InChIKeyCDFHBIDNGVHYMJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.37
Rot. Bonds9

About 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine

5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine (PubChem CID 63827134) has the molecular formula C12H24F3NO and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine.

Molecular Properties

Compound Name5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine
PubChem CID63827134
Molecular FormulaC12H24F3NO
Molecular Weight255.32 g/mol
Exact Mass255.18
IUPAC Name5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine
SMILESCCC(C)CC(CC)NCCOCC(F)(F)F
InChIInChI=1S/C12H24F3NO/c1-4-10(3)8-11(5-2)16-6-7-17-9-12(13,14)15/h10-11,16H,4-9H2,1-3H3
InChIKeyCDFHBIDNGVHYMJ-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine?
The IUPAC name of 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine (CID 63827134) is 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine.
What is the SMILES notation for 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine?
The canonical SMILES for 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine is CCC(C)CC(CC)NCCOCC(F)(F)F.
What is the InChIKey of 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine?
The InChIKey is CDFHBIDNGVHYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3NO/c1-4-10(3)8-11(5-2)16-6-7-17-9-12(13,14)15/h10-11,16H,4-9H2,1-3H3.
What are the key properties of 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine?
5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine has a molecular weight of 255.32 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-3-amine is sourced from PubChem (CID 63827134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).