[2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine

C13H24F3NO — CID 81010406

IUPAC[2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine
SMILESNCC1CCCCCC1CCCOCC(F)(F)F
InChIInChI=1S/C13H24F3NO/c14-13(15,16)10-18-8-4-7-11-5-2-1-3-6-12(11)9-17/h11-12H,1-10,17H2
InChIKeyOCWFUIRCZUURNF-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.50
Rot. Bonds6

About [2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine

[2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine (PubChem CID 81010406) has the molecular formula C13H24F3NO and a molecular weight of 267.33 g/mol. Its IUPAC name is [2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine.

Molecular Properties

Compound Name[2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine
PubChem CID81010406
Molecular FormulaC13H24F3NO
Molecular Weight267.33 g/mol
Exact Mass267.18
IUPAC Name[2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine
SMILESNCC1CCCCCC1CCCOCC(F)(F)F
InChIInChI=1S/C13H24F3NO/c14-13(15,16)10-18-8-4-7-11-5-2-1-3-6-12(11)9-17/h11-12H,1-10,17H2
InChIKeyOCWFUIRCZUURNF-UHFFFAOYSA-N
XLogP3.50
TPSA35.25 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 ≤ 53.50
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 [2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine?
The IUPAC name of [2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine (CID 81010406) is [2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine.
What is the SMILES notation for [2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine?
The canonical SMILES for [2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine is NCC1CCCCCC1CCCOCC(F)(F)F.
What is the InChIKey of [2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine?
The InChIKey is OCWFUIRCZUURNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO/c14-13(15,16)10-18-8-4-7-11-5-2-1-3-6-12(11)9-17/h11-12H,1-10,17H2.
What are the key properties of [2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine?
[2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine has a molecular weight of 267.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptyl]methanamine is sourced from PubChem (CID 81010406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).