ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate

C15H16F3NO3S — CID 67039081

IUPACethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=NC(C)(C)Oc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H16F3NO3S/c1-4-21-12(20)8-23-13-10-6-5-9(15(16,17)18)7-11(10)22-14(2,3)19-13/h5-7H,4,8H2,1-3H3
InChIKeySCLXOSMJFSSQCC-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.88
Rot. Bonds3

About ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate

ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate (PubChem CID 67039081) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate
PubChem CID67039081
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Nameethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=NC(C)(C)Oc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H16F3NO3S/c1-4-21-12(20)8-23-13-10-6-5-9(15(16,17)18)7-11(10)22-14(2,3)19-13/h5-7H,4,8H2,1-3H3
InChIKeySCLXOSMJFSSQCC-UHFFFAOYSA-N
XLogP3.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl 2-[2,2-diethyl-4-hydroxy-7-(trifluoromethyl)-3H-chromen-4-yl]acetate
CID 68706120
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931
ethyl 2-[4-hydroxy-2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-yl]acetate
CID 68710763
[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate
CID 68703865
ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate
CID 58904875
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
ethyl 2-[[(3aS,6aR)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41064673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate (CID 67039081) is ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate is CCOC(=O)CSC1=NC(C)(C)Oc2cc(C(F)(F)F)ccc21.
What is the InChIKey of ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate?
The InChIKey is SCLXOSMJFSSQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c1-4-21-12(20)8-23-13-10-6-5-9(15(16,17)18)7-11(10)22-14(2,3)19-13/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate?
ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate has a molecular weight of 347.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2-dimethyl-7-(trifluoromethyl)-1,3-benzoxazin-4-yl]sulfanyl]acetate is sourced from PubChem (CID 67039081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).