1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine

C12H22F3NO — CID 62622346

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
SMILESNC1(CCCOCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H22F3NO/c13-12(14,15)10-17-9-5-8-11(16)6-3-1-2-4-7-11/h1-10,16H2
InChIKeyIYPPNJQFSFMTKS-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.40
Rot. Bonds5

About 1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine

1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine (PubChem CID 62622346) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
PubChem CID62622346
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
SMILESNC1(CCCOCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H22F3NO/c13-12(14,15)10-17-9-5-8-11(16)6-3-1-2-4-7-11/h1-10,16H2
InChIKeyIYPPNJQFSFMTKS-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.40
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 1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine (CID 62622346) is 1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine is NC1(CCCOCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine?
The InChIKey is IYPPNJQFSFMTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c13-12(14,15)10-17-9-5-8-11(16)6-3-1-2-4-7-11/h1-10,16H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine?
1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine has a molecular weight of 253.31 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine is sourced from PubChem (CID 62622346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).