1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine

C14H18F2N2O — CID 66371529

IUPAC1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(N2CC3CCC(C2)O3)c(F)c1
InChIInChI=1S/C14H18F2N2O/c1-17-6-9-4-12(15)14(13(16)5-9)18-7-10-2-3-11(8-18)19-10/h4-5,10-11,17H,2-3,6-8H2,1H3
InChIKeyFZZYDLQUHGSBJO-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.05
Rot. Bonds3

About 1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine

1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine (PubChem CID 66371529) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine
PubChem CID66371529
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(N2CC3CCC(C2)O3)c(F)c1
InChIInChI=1S/C14H18F2N2O/c1-17-6-9-4-12(15)14(13(16)5-9)18-7-10-2-3-11(8-18)19-10/h4-5,10-11,17H,2-3,6-8H2,1H3
InChIKeyFZZYDLQUHGSBJO-UHFFFAOYSA-N
XLogP2.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.05
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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Related Compounds

N-[[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]cyclopropanamine
CID 66371335
1-[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]-N-methylmethanamine
CID 63051245
3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66393291
[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626635
N-[[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]methyl]cyclopropanamine
CID 63051584
1-[4-fluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]-N-methylmethanamine
CID 107455267
N-[[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63051412
(2S,6R)-4-(4-ethyl-2,6-difluorophenyl)-2,6-dimethylmorpholine
CID 59545402
N-[[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]propan-1-amine
CID 106532892
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine
CID 63051592
4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one
CID 55145830
3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66393290

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine (CID 66371529) is 1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine is CNCc1cc(F)c(N2CC3CCC(C2)O3)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine?
The InChIKey is FZZYDLQUHGSBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-17-6-9-4-12(15)14(13(16)5-9)18-7-10-2-3-11(8-18)19-10/h4-5,10-11,17H,2-3,6-8H2,1H3.
What are the key properties of 1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine has a molecular weight of 268.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 66371529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).