7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine

C12H20F3NO — CID 113326974

IUPAC7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCCC(F)(F)F)C2CCOC21
InChIInChI=1S/C12H20F3NO/c1-11(2)9(8-4-7-17-10(8)11)16-6-3-5-12(13,14)15/h8-10,16H,3-7H2,1-2H3
InChIKeyBYBHIBGHUVSXGO-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.73
Rot. Bonds4

About 7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 113326974) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID113326974
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCCC(F)(F)F)C2CCOC21
InChIInChI=1S/C12H20F3NO/c1-11(2)9(8-4-7-17-10(8)11)16-6-3-5-12(13,14)15/h8-10,16H,3-7H2,1-2H3
InChIKeyBYBHIBGHUVSXGO-UHFFFAOYSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.73
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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Related Compounds

7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 54594844
7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863345
7,7-dimethyl-N-(4-methylsulfanylbutyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 115905849
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N',N'-dimethylethane-1,2-diamine
CID 64871843
5-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2-methylpentan-1-ol
CID 113352258
N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 113352100
(1S,5R,6R)-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 95241136
7,7-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864491
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N',N'-dimethylbutane-1,4-diamine
CID 64864993
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)hydroxylamine
CID 82685302
(2R)-1-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]propan-2-ol
CID 103922179
7,7-dimethyl-N-[(1-methylcyclopentyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865667

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 113326974) is 7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(NCCCC(F)(F)F)C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is BYBHIBGHUVSXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-11(2)9(8-4-7-17-10(8)11)16-6-3-5-12(13,14)15/h8-10,16H,3-7H2,1-2H3.
What are the key properties of 7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 251.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 113326974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).