7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C15H18F3NOS — CID 64864465

IUPAC7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccccc2SC(F)(F)F)C2CCOC21
InChIInChI=1S/C15H18F3NOS/c1-14(2)12(9-7-8-20-13(9)14)19-10-5-3-4-6-11(10)21-15(16,17)18/h3-6,9,12-13,19H,7-8H2,1-2H3
InChIKeyVLMCVUOXGGFJDG-UHFFFAOYSA-N
MW317.38 g/mol
LogP4.52
Rot. Bonds3

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

7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64864465) has the molecular formula C15H18F3NOS and a molecular weight of 317.38 g/mol. Its IUPAC name is 7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64864465
Molecular FormulaC15H18F3NOS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccccc2SC(F)(F)F)C2CCOC21
InChIInChI=1S/C15H18F3NOS/c1-14(2)12(9-7-8-20-13(9)14)19-10-5-3-4-6-11(10)21-15(16,17)18/h3-6,9,12-13,19H,7-8H2,1-2H3
InChIKeyVLMCVUOXGGFJDG-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline
CID 71977936
2-(difluoromethylsulfanyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43147012
2-(difluoromethylsulfanyl)-N-(oxolan-3-ylmethyl)aniline
CID 43192346
N-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline
CID 43676612
N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
CID 43676739
N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691391
N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
CID 55066557
2-(difluoromethylsulfanyl)-N-(oxan-4-ylmethyl)aniline
CID 62384751
2-ethyl-2-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]oxan-4-amine
CID 64098439
2,2-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]oxan-4-amine
CID 64098440
2,2-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxan-4-amine
CID 64098473
2-ethyl-N-[2-(trifluoromethylsulfanyl)phenyl]oxan-4-amine
CID 64098638

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64864465) is 7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2ccccc2SC(F)(F)F)C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is VLMCVUOXGGFJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NOS/c1-14(2)12(9-7-8-20-13(9)14)19-10-5-3-4-6-11(10)21-15(16,17)18/h3-6,9,12-13,19H,7-8H2,1-2H3.
What are the key properties of 7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 317.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64864465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).