N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine

C12H22F3NO — CID 62109245

IUPACN-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine
SMILESCCNCC1(OCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H22F3NO/c1-2-16-9-11(17-10-12(13,14)15)7-5-3-4-6-8-11/h16H,2-10H2,1H3
InChIKeyOTRLEMRXNVNMEG-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.27
Rot. Bonds5

About N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine

N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine (PubChem CID 62109245) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine
PubChem CID62109245
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC NameN-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine
SMILESCCNCC1(OCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H22F3NO/c1-2-16-9-11(17-10-12(13,14)15)7-5-3-4-6-8-11/h16H,2-10H2,1H3
InChIKeyOTRLEMRXNVNMEG-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine?
The IUPAC name of N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine (CID 62109245) is N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine is CCNCC1(OCC(F)(F)F)CCCCCC1.
What is the InChIKey of N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine?
The InChIKey is OTRLEMRXNVNMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-2-16-9-11(17-10-12(13,14)15)7-5-3-4-6-8-11/h16H,2-10H2,1H3.
What are the key properties of N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine?
N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine has a molecular weight of 253.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]ethanamine is sourced from PubChem (CID 62109245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).