7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C12H21F3N2O — CID 114947957

IUPAC7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C2OCCC2C1(N)CNCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-10(2)9-8(3-6-18-9)11(10,16)7-17-5-4-12(13,14)15/h8-9,17H,3-7,16H2,1-2H3
InChIKeyDRJWQSURMAVSKC-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.67
Rot. Bonds4

About 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 114947957) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID114947957
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C2OCCC2C1(N)CNCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-10(2)9-8(3-6-18-9)11(10,16)7-17-5-4-12(13,14)15/h8-9,17H,3-7,16H2,1-2H3
InChIKeyDRJWQSURMAVSKC-UHFFFAOYSA-N
XLogP1.67
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

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Related Compounds

7,7-dimethyl-N-(3,3,3-trifluoropropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864113
7,7-dimethyl-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64872029
7,7-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 103785787
7,7-Dimethyl-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 105946052
7,7-dimethyl-N-[1-(trifluoromethyl)cyclopropyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 106210420
7,7-Dimethyl-6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 106219226
7,7-Dimethyl-6-[(2,2,3,3-tetrafluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 106293673
7,7-dimethyl-N-(4,4,4-trifluorobutyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 113326974
6-[[2,2-Difluoroethyl(methyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 113654471
7,7-Dimethyl-6-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 114947346
7,7-Dimethyl-6-[(2,2,2-trifluoroethylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 114947442
6-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 114947718

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 114947957) is 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C2OCCC2C1(N)CNCCC(F)(F)F.
What is the InChIKey of 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is DRJWQSURMAVSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-10(2)9-8(3-6-18-9)11(10,16)7-17-5-4-12(13,14)15/h8-9,17H,3-7,16H2,1-2H3.
What are the key properties of 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 266.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-6-[(3,3,3-trifluoropropylamino)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 114947957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).