N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide

C17H20F3NO3 — CID 100907527

IUPACN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide
SMILESCC1(C)[C@H](NC(=O)COc2ccccc2C(F)(F)F)[C@@H]2CCO[C@H]21
InChIInChI=1S/C17H20F3NO3/c1-16(2)14(10-7-8-23-15(10)16)21-13(22)9-24-12-6-4-3-5-11(12)17(18,19)20/h3-6,10,14-15H,7-9H2,1-2H3,(H,21,22)/t10-,14+,15+/m0/s1
InChIKeyDETVSCWCKRJNAP-COLVAYQJSA-N
MW343.35 g/mol
LogP3.01
Rot. Bonds4

About N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide

N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide (PubChem CID 100907527) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide
PubChem CID100907527
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC NameN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide
SMILESCC1(C)[C@H](NC(=O)COc2ccccc2C(F)(F)F)[C@@H]2CCO[C@H]21
InChIInChI=1S/C17H20F3NO3/c1-16(2)14(10-7-8-23-15(10)16)21-13(22)9-24-12-6-4-3-5-11(12)17(18,19)20/h3-6,10,14-15H,7-9H2,1-2H3,(H,21,22)/t10-,14+,15+/m0/s1
InChIKeyDETVSCWCKRJNAP-COLVAYQJSA-N
XLogP3.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide (CID 100907527) is N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide is CC1(C)[C@H](NC(=O)COc2ccccc2C(F)(F)F)[C@@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is DETVSCWCKRJNAP-COLVAYQJSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-16(2)14(10-7-8-23-15(10)16)21-13(22)9-24-12-6-4-3-5-11(12)17(18,19)20/h3-6,10,14-15H,7-9H2,1-2H3,(H,21,22)/t10-,14+,15+/m0/s1.
What are the key properties of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide?
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 343.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 100907527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).