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

C14H26F3NO — CID 65091622

IUPAC4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
SMILESCC(C)C1CCCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C14H26F3NO/c1-11(2)12-4-3-5-13(7-6-12)18-8-9-19-10-14(15,16)17/h11-13,18H,3-10H2,1-2H3
InChIKeyDNJSXDZLDLLFLP-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.76
Rot. Bonds6

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

4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine (PubChem CID 65091622) has the molecular formula C14H26F3NO and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
PubChem CID65091622
Molecular FormulaC14H26F3NO
Molecular Weight281.36 g/mol
Exact Mass281.20
IUPAC Name4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
SMILESCC(C)C1CCCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C14H26F3NO/c1-11(2)12-4-3-5-13(7-6-12)18-8-9-19-10-14(15,16)17/h11-13,18H,3-10H2,1-2H3
InChIKeyDNJSXDZLDLLFLP-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
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 4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The IUPAC name of 4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine (CID 65091622) is 4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The canonical SMILES for 4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine is CC(C)C1CCCC(NCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The InChIKey is DNJSXDZLDLLFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO/c1-11(2)12-4-3-5-13(7-6-12)18-8-9-19-10-14(15,16)17/h11-13,18H,3-10H2,1-2H3.
What are the key properties of 4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine has a molecular weight of 281.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 65091622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).