2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine

C9H16F2N2O — CID 165344573

IUPAC2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine
SMILESCC12CC(CO1)N(CC(F)(F)CN)C2
InChIInChI=1S/C9H16F2N2O/c1-8-2-7(3-14-8)13(5-8)6-9(10,11)4-12/h7H,2-6,12H2,1H3
InChIKeyDPOOHVAPNLFJPF-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.44
Rot. Bonds3

About 2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine

2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine (PubChem CID 165344573) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is 2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine
PubChem CID165344573
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine
SMILESCC12CC(CO1)N(CC(F)(F)CN)C2
InChIInChI=1S/C9H16F2N2O/c1-8-2-7(3-14-8)13(5-8)6-9(10,11)4-12/h7H,2-6,12H2,1H3
InChIKeyDPOOHVAPNLFJPF-UHFFFAOYSA-N
XLogP0.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 155262801
5-Methyl-1-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 176944365
N-[(2-methyloxolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 80183337
N-[(5,5-dimethyloxolan-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 116524412
2-Oxa-5-azabicyclo[2.2.1]heptane, 1-(difluoromethyl)-
CID 129977639
2,2-Difluoro-3-{2-oxa-5-azabicyclo[2.2.1]heptan-5-yl}propan-1-amine
CID 131052490
rac-2,2-difluoro-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine
CID 165462578
2-Methyl-10-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[4.5]decane
CID 165749189
(2,2-Difluoro-3-{2-oxa-5-azabicyclo[2.2.1]heptan-5-yl}propyl)(methyl)amine
CID 165837285
rac-{2,2-difluoro-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl}(methyl)amine
CID 165837559
2-Methyl-10-(2,2,3,3-tetrafluoropropyl)-6-oxa-2,9-diazaspiro[4.5]decane
CID 165839996
(1S,4S)-1-(difluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 177787603

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine?
The IUPAC name of 2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine (CID 165344573) is 2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine.
What is the SMILES notation for 2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine?
The canonical SMILES for 2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine is CC12CC(CO1)N(CC(F)(F)CN)C2.
What is the InChIKey of 2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine?
The InChIKey is DPOOHVAPNLFJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O/c1-8-2-7(3-14-8)13(5-8)6-9(10,11)4-12/h7H,2-6,12H2,1H3.
What are the key properties of 2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine?
2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine has a molecular weight of 206.24 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-amine is sourced from PubChem (CID 165344573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).