N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine

C16H20F2N2O — CID 66371335

IUPACN-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine
SMILESFc1cc(CNC2CC2)cc(F)c1N1CC2CCC(C1)O2
InChIInChI=1S/C16H20F2N2O/c17-14-5-10(7-19-11-1-2-11)6-15(18)16(14)20-8-12-3-4-13(9-20)21-12/h5-6,11-13,19H,1-4,7-9H2
InChIKeyPGNZIHYWRRTOEP-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.58
Rot. Bonds4

About N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine

N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine (PubChem CID 66371335) has the molecular formula C16H20F2N2O and a molecular weight of 294.34 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine
PubChem CID66371335
Molecular FormulaC16H20F2N2O
Molecular Weight294.34 g/mol
Exact Mass294.15
IUPAC NameN-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine
SMILESFc1cc(CNC2CC2)cc(F)c1N1CC2CCC(C1)O2
InChIInChI=1S/C16H20F2N2O/c17-14-5-10(7-19-11-1-2-11)6-15(18)16(14)20-8-12-3-4-13(9-20)21-12/h5-6,11-13,19H,1-4,7-9H2
InChIKeyPGNZIHYWRRTOEP-UHFFFAOYSA-N
XLogP2.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine (CID 66371335) is N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine is Fc1cc(CNC2CC2)cc(F)c1N1CC2CCC(C1)O2.
What is the InChIKey of N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is PGNZIHYWRRTOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O/c17-14-5-10(7-19-11-1-2-11)6-15(18)16(14)20-8-12-3-4-13(9-20)21-12/h5-6,11-13,19H,1-4,7-9H2.
What are the key properties of N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine?
N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 294.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 66371335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).