2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline

C13H16F2N2O — CID 117095652

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline
SMILESNc1ccc(F)c(F)c1OC1CC2CCC(C1)N2
InChIInChI=1S/C13H16F2N2O/c14-10-3-4-11(16)13(12(10)15)18-9-5-7-1-2-8(6-9)17-7/h3-4,7-9,17H,1-2,5-6,16H2
InChIKeyCCKSUFUCIYMVLX-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.21
Rot. Bonds2

About 2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline

2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline (PubChem CID 117095652) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline
PubChem CID117095652
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline
SMILESNc1ccc(F)c(F)c1OC1CC2CCC(C1)N2
InChIInChI=1S/C13H16F2N2O/c14-10-3-4-11(16)13(12(10)15)18-9-5-7-1-2-8(6-9)17-7/h3-4,7-9,17H,1-2,5-6,16H2
InChIKeyCCKSUFUCIYMVLX-UHFFFAOYSA-N
XLogP2.21
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7,8-Difluoro-2,3-dihydro-3-methyl-4H-(1,4)benzoxazine
CID 10219718
(3S)-3-Methyl-7,8-difluoro-2,3-dihydro-4H-1,4-benzoxazine
CID 11041424
(R)-(+)-7,8-difluoro-3-methyl-3,4-dihydro-2H-[1,4]benzoxazine
CID 13192918
2-(2,2-difluoroethoxy)-N-[2-[(2R)-oxolan-2-yl]ethyl]aniline
CID 164635657
1-{4-Fluoro-2-[(propan-2-yl)oxy]phenyl}piperazine
CID 18423106
(6,8-difluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 18520535
5-Fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 19627158
5-Fluoro-2-[2-(4-morpholinyl)ethoxy]phenylamine
CID 19627164
5-Fluoro-2-(1-methyl-piperidin-4-yloxy)-phenylamine
CID 19627168
3-fluoro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]aniline
CID 19627257
1-[2-(4-Fluoro-2-isocyanophenoxy)ethyl]piperazine
CID 20800703
7,8-difluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 21624976

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline (CID 117095652) is 2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline is Nc1ccc(F)c(F)c1OC1CC2CCC(C1)N2.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline?
The InChIKey is CCKSUFUCIYMVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c14-10-3-4-11(16)13(12(10)15)18-9-5-7-1-2-8(6-9)17-7/h3-4,7-9,17H,1-2,5-6,16H2.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline?
2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline has a molecular weight of 254.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-difluoroaniline is sourced from PubChem (CID 117095652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).