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

C12H22F3NO — CID 64503206

IUPAC3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
SMILESNC1CCCCC(CCCOCC(F)(F)F)C1
InChIInChI=1S/C12H22F3NO/c13-12(14,15)9-17-7-3-5-10-4-1-2-6-11(16)8-10/h10-11H,1-9,16H2
InChIKeyMFXMVDQXMLFJLV-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.25
Rot. Bonds5

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

3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine (PubChem CID 64503206) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
PubChem CID64503206
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine
SMILESNC1CCCCC(CCCOCC(F)(F)F)C1
InChIInChI=1S/C12H22F3NO/c13-12(14,15)9-17-7-3-5-10-4-1-2-6-11(16)8-10/h10-11H,1-9,16H2
InChIKeyMFXMVDQXMLFJLV-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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 3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine (CID 64503206) is 3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine is NC1CCCCC(CCCOCC(F)(F)F)C1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine?
The InChIKey is MFXMVDQXMLFJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c13-12(14,15)9-17-7-3-5-10-4-1-2-6-11(16)8-10/h10-11H,1-9,16H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine?
3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine has a molecular weight of 253.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptan-1-amine is sourced from PubChem (CID 64503206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).