2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine

C13H26F3NO — CID 54961771

IUPAC2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
SMILESCCCNC(CCCCOCC(F)(F)F)C(C)C
InChIInChI=1S/C13H26F3NO/c1-4-8-17-12(11(2)3)7-5-6-9-18-10-13(14,15)16/h11-12,17H,4-10H2,1-3H3
InChIKeyUNVINUSOAARREF-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.76
Rot. Bonds10

About 2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine

2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine (PubChem CID 54961771) has the molecular formula C13H26F3NO and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine.

Molecular Properties

Compound Name2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
PubChem CID54961771
Molecular FormulaC13H26F3NO
Molecular Weight269.35 g/mol
Exact Mass269.20
IUPAC Name2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
SMILESCCCNC(CCCCOCC(F)(F)F)C(C)C
InChIInChI=1S/C13H26F3NO/c1-4-8-17-12(11(2)3)7-5-6-9-18-10-13(14,15)16/h11-12,17H,4-10H2,1-3H3
InChIKeyUNVINUSOAARREF-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.76
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 2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine?
The IUPAC name of 2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine (CID 54961771) is 2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine.
What is the SMILES notation for 2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine?
The canonical SMILES for 2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine is CCCNC(CCCCOCC(F)(F)F)C(C)C.
What is the InChIKey of 2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine?
The InChIKey is UNVINUSOAARREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO/c1-4-8-17-12(11(2)3)7-5-6-9-18-10-13(14,15)16/h11-12,17H,4-10H2,1-3H3.
What are the key properties of 2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine?
2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine has a molecular weight of 269.35 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine is sourced from PubChem (CID 54961771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).