N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine

C13H23F2NO — CID 114223993

IUPACN-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESFC1(F)CCC(CNCCC2CCCCO2)C1
InChIInChI=1S/C13H23F2NO/c14-13(15)6-4-11(9-13)10-16-7-5-12-3-1-2-8-17-12/h11-12,16H,1-10H2
InChIKeyAVHMEYLRJYWJJF-UHFFFAOYSA-N
MW247.33 g/mol
LogP2.97
Rot. Bonds5

About N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine

N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine (PubChem CID 114223993) has the molecular formula C13H23F2NO and a molecular weight of 247.33 g/mol. Its IUPAC name is N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine
PubChem CID114223993
Molecular FormulaC13H23F2NO
Molecular Weight247.33 g/mol
Exact Mass247.17
IUPAC NameN-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESFC1(F)CCC(CNCCC2CCCCO2)C1
InChIInChI=1S/C13H23F2NO/c14-13(15)6-4-11(9-13)10-16-7-5-12-3-1-2-8-17-12/h11-12,16H,1-10H2
InChIKeyAVHMEYLRJYWJJF-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.97
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-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine (CID 114223993) is N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine is FC1(F)CCC(CNCCC2CCCCO2)C1.
What is the InChIKey of N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine?
The InChIKey is AVHMEYLRJYWJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO/c14-13(15)6-4-11(9-13)10-16-7-5-12-3-1-2-8-17-12/h11-12,16H,1-10H2.
What are the key properties of N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine?
N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine has a molecular weight of 247.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclopentyl)methyl]-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 114223993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).