(8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione

C15H15F3O4 — CID 91752675

IUPAC(8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione
SMILESO=C1CC[C@H](CCc2ccc(C(F)(F)F)cc2)OC(=O)CO1
InChIInChI=1S/C15H15F3O4/c16-15(17,18)11-4-1-10(2-5-11)3-6-12-7-8-13(19)21-9-14(20)22-12/h1-2,4-5,12H,3,6-9H2/t12-/m0/s1
InChIKeyNHMLMBUQUDCMEZ-LBPRGKRZSA-N
MW316.28 g/mol
LogP2.89
Rot. Bonds3

About (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione

(8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione (PubChem CID 91752675) has the molecular formula C15H15F3O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione.

Molecular Properties

Compound Name(8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione
PubChem CID91752675
Molecular FormulaC15H15F3O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Name(8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione
SMILESO=C1CC[C@H](CCc2ccc(C(F)(F)F)cc2)OC(=O)CO1
InChIInChI=1S/C15H15F3O4/c16-15(17,18)11-4-1-10(2-5-11)3-6-12-7-8-13(19)21-9-14(20)22-12/h1-2,4-5,12H,3,6-9H2/t12-/m0/s1
InChIKeyNHMLMBUQUDCMEZ-LBPRGKRZSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2Z)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 11218816
Ethyl 3,3-difluoro-2-oxo-3-phenylpropanoate
CID 15227627
Benzenepropanoic acid, 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester
CID 30979342
Ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
Ethyl 3-(4-(trifluoromethyl)phenyl)propanoate
CID 11858695
Ethyl 2-oxo-3-(4-(trifluoromethyl)phenyl)propanoate
CID 18370976
4-(Trifluoromethyl)benzenebutyric acid ethyl ester
CID 46850453
Methyl 2-hydroxy-5-[4-(trifluoromethyl)phenyl]pentanoate
CID 121552546
2-Methoxy-3,3-difluoro-4-oxo-5-phenylvaleric acid methyl ester
CID 15828587
Methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate
CID 135066200
Ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanoate
CID 135070959
Ethyl 3-[4-(2,2-difluoroethenyl)phenyl]propanoate
CID 135084602

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione?
The IUPAC name of (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione (CID 91752675) is (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione.
What is the SMILES notation for (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione?
The canonical SMILES for (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione is O=C1CC[C@H](CCc2ccc(C(F)(F)F)cc2)OC(=O)CO1.
What is the InChIKey of (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione?
The InChIKey is NHMLMBUQUDCMEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15F3O4/c16-15(17,18)11-4-1-10(2-5-11)3-6-12-7-8-13(19)21-9-14(20)22-12/h1-2,4-5,12H,3,6-9H2/t12-/m0/s1.
What are the key properties of (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione?
(8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione has a molecular weight of 316.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dioxocane-2,5-dione is sourced from PubChem (CID 91752675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).