N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine

C12H22F3NO — CID 60761888

IUPACN-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine
SMILESFC(F)(F)COCCCNC1CCCCCC1
InChIInChI=1S/C12H22F3NO/c13-12(14,15)10-17-9-5-8-16-11-6-3-1-2-4-7-11/h11,16H,1-10H2
InChIKeyJBBQGDJSHRMTEM-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.27
Rot. Bonds6

About N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine

N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine (PubChem CID 60761888) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine.

Molecular Properties

Compound NameN-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine
PubChem CID60761888
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC NameN-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine
SMILESFC(F)(F)COCCCNC1CCCCCC1
InChIInChI=1S/C12H22F3NO/c13-12(14,15)10-17-9-5-8-16-11-6-3-1-2-4-7-11/h11,16H,1-10H2
InChIKeyJBBQGDJSHRMTEM-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.27
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 N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine?
The IUPAC name of N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine (CID 60761888) is N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine.
What is the SMILES notation for N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine?
The canonical SMILES for N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine is FC(F)(F)COCCCNC1CCCCCC1.
What is the InChIKey of N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine?
The InChIKey is JBBQGDJSHRMTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c13-12(14,15)10-17-9-5-8-16-11-6-3-1-2-4-7-11/h11,16H,1-10H2.
What are the key properties of N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine?
N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine has a molecular weight of 253.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptanamine is sourced from PubChem (CID 60761888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).