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

C13H24F3NO — CID 65088498

IUPAC4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
SMILESCC1(C)CCCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3NO/c1-12(2)6-3-4-11(5-7-12)17-8-9-18-10-13(14,15)16/h11,17H,3-10H2,1-2H3
InChIKeyJWVWKKOTLLUITO-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.51
Rot. Bonds5

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

4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine (PubChem CID 65088498) has the molecular formula C13H24F3NO and a molecular weight of 267.33 g/mol. Its IUPAC name is 4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
PubChem CID65088498
Molecular FormulaC13H24F3NO
Molecular Weight267.33 g/mol
Exact Mass267.18
IUPAC Name4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
SMILESCC1(C)CCCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3NO/c1-12(2)6-3-4-11(5-7-12)17-8-9-18-10-13(14,15)16/h11,17H,3-10H2,1-2H3
InChIKeyJWVWKKOTLLUITO-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The IUPAC name of 4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine (CID 65088498) is 4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The canonical SMILES for 4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine is CC1(C)CCCC(NCCOCC(F)(F)F)CC1.
What is the InChIKey of 4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The InChIKey is JWVWKKOTLLUITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO/c1-12(2)6-3-4-11(5-7-12)17-8-9-18-10-13(14,15)16/h11,17H,3-10H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 65088498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).