[5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate

C15H15F3O4 — CID 10781664

IUPAC[5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate
SMILESCC(=O)OC1=CC2=CCC=C(OC(C)=O)C2(C(F)(F)F)CC1
InChIInChI=1S/C15H15F3O4/c1-9(19)21-12-6-7-14(15(16,17)18)11(8-12)4-3-5-13(14)22-10(2)20/h4-5,8H,3,6-7H2,1-2H3
InChIKeyYRCKKHUIELCFCV-UHFFFAOYSA-N
MW316.28 g/mol
LogP3.55
Rot. Bonds2

About [5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate

[5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate (PubChem CID 10781664) has the molecular formula C15H15F3O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is [5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate
PubChem CID10781664
Molecular FormulaC15H15F3O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Name[5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate
SMILESCC(=O)OC1=CC2=CCC=C(OC(C)=O)C2(C(F)(F)F)CC1
InChIInChI=1S/C15H15F3O4/c1-9(19)21-12-6-7-14(15(16,17)18)11(8-12)4-3-5-13(14)22-10(2)20/h4-5,8H,3,6-7H2,1-2H3
InChIKeyYRCKKHUIELCFCV-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate?
The IUPAC name of [5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate (CID 10781664) is [5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate.
What is the SMILES notation for [5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate?
The canonical SMILES for [5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate is CC(=O)OC1=CC2=CCC=C(OC(C)=O)C2(C(F)(F)F)CC1.
What is the InChIKey of [5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate?
The InChIKey is YRCKKHUIELCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O4/c1-9(19)21-12-6-7-14(15(16,17)18)11(8-12)4-3-5-13(14)22-10(2)20/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of [5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate?
[5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate has a molecular weight of 316.28 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate is sourced from PubChem (CID 10781664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).