diethyl 4-(trifluoromethyl)heptanedioate

C12H19F3O4 — CID 102090199

IUPACdiethyl 4-(trifluoromethyl)heptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-3-18-10(16)7-5-9(12(13,14)15)6-8-11(17)19-4-2/h9H,3-8H2,1-2H3
InChIKeyYQTJMPOFTMDALH-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.85
Rot. Bonds8

About diethyl 4-(trifluoromethyl)heptanedioate

diethyl 4-(trifluoromethyl)heptanedioate (PubChem CID 102090199) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is diethyl 4-(trifluoromethyl)heptanedioate.

Molecular Properties

Compound Namediethyl 4-(trifluoromethyl)heptanedioate
PubChem CID102090199
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Namediethyl 4-(trifluoromethyl)heptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-3-18-10(16)7-5-9(12(13,14)15)6-8-11(17)19-4-2/h9H,3-8H2,1-2H3
InChIKeyYQTJMPOFTMDALH-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(trifluoromethyl)heptanoate
CID 19890429
ethyl 4-amino-5-fluoropentanoate
CID 13477556
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
diethyl 4-iodoheptanedioate
CID 102577942
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
ethyl 4-amino-5-fluoropentanoate;hydrochloride
CID 105452534
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
diethyl (2S)-2-methylpentanedioate
CID 89120789
diethyl 4-acetylheptanedioate
CID 15669145
diethyl 4-(methylamino)heptanedioate
CID 88543894
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(trifluoromethyl)heptanedioate?
The IUPAC name of diethyl 4-(trifluoromethyl)heptanedioate (CID 102090199) is diethyl 4-(trifluoromethyl)heptanedioate.
What is the SMILES notation for diethyl 4-(trifluoromethyl)heptanedioate?
The canonical SMILES for diethyl 4-(trifluoromethyl)heptanedioate is CCOC(=O)CCC(CCC(=O)OCC)C(F)(F)F.
What is the InChIKey of diethyl 4-(trifluoromethyl)heptanedioate?
The InChIKey is YQTJMPOFTMDALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-3-18-10(16)7-5-9(12(13,14)15)6-8-11(17)19-4-2/h9H,3-8H2,1-2H3.
What are the key properties of diethyl 4-(trifluoromethyl)heptanedioate?
diethyl 4-(trifluoromethyl)heptanedioate has a molecular weight of 284.27 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(trifluoromethyl)heptanedioate is sourced from PubChem (CID 102090199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).