4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine

C13H24F3NO — CID 65088450

IUPAC4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
SMILESCCC1CCCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3NO/c1-2-11-4-3-5-12(7-6-11)17-8-9-18-10-13(14,15)16/h11-12,17H,2-10H2,1H3
InChIKeyLXJPMWUFRPCHNQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.51
Rot. Bonds6

About 4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine

4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine (PubChem CID 65088450) has the molecular formula C13H24F3NO and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
PubChem CID65088450
Molecular FormulaC13H24F3NO
Molecular Weight267.33 g/mol
Exact Mass267.18
IUPAC Name4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
SMILESCCC1CCCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3NO/c1-2-11-4-3-5-12(7-6-11)17-8-9-18-10-13(14,15)16/h11-12,17H,2-10H2,1H3
InChIKeyLXJPMWUFRPCHNQ-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.51
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 4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The IUPAC name of 4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine (CID 65088450) is 4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The canonical SMILES for 4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine is CCC1CCCC(NCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The InChIKey is LXJPMWUFRPCHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO/c1-2-11-4-3-5-12(7-6-11)17-8-9-18-10-13(14,15)16/h11-12,17H,2-10H2,1H3.
What are the key properties of 4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 65088450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).