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

C13H24F3NO — CID 62109240

IUPACN-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1(OCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H24F3NO/c1-2-9-17-10-12(18-11-13(14,15)16)7-5-3-4-6-8-12/h17H,2-11H2,1H3
InChIKeyXPTKEIJKQNBDEZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.66
Rot. Bonds6

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

N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine (PubChem CID 62109240) has the molecular formula C13H24F3NO and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine
PubChem CID62109240
Molecular FormulaC13H24F3NO
Molecular Weight267.33 g/mol
Exact Mass267.18
IUPAC NameN-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1(OCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H24F3NO/c1-2-9-17-10-12(18-11-13(14,15)16)7-5-3-4-6-8-12/h17H,2-11H2,1H3
InChIKeyXPTKEIJKQNBDEZ-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.66
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-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine (CID 62109240) is N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine is CCCNCC1(OCC(F)(F)F)CCCCCC1.
What is the InChIKey of N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine?
The InChIKey is XPTKEIJKQNBDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO/c1-2-9-17-10-12(18-11-13(14,15)16)7-5-3-4-6-8-12/h17H,2-11H2,1H3.
What are the key properties of N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine?
N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 3.66, 6 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]propan-1-amine is sourced from PubChem (CID 62109240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).