ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate

C10H15F3O4 — CID 131860446

IUPACethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
SMILESCCCC(=O)O[C@@H](CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O4/c1-3-5-8(14)17-7(10(11,12)13)6-9(15)16-4-2/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeySSCQIQWSUDZYMK-ZETCQYMHSA-N
MW256.22 g/mol
LogP2.21
Rot. Bonds6

About ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate

ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate (PubChem CID 131860446) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
PubChem CID131860446
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Nameethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
SMILESCCCC(=O)O[C@@H](CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O4/c1-3-5-8(14)17-7(10(11,12)13)6-9(15)16-4-2/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeySSCQIQWSUDZYMK-ZETCQYMHSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
(3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate
CID 101229328
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
CID 53438395
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
[(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate
CID 101229327
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
ethyl 3-(trifluoromethyl)heptanoate
CID 19890429
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate (CID 131860446) is ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate is CCCC(=O)O[C@@H](CC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate?
The InChIKey is SSCQIQWSUDZYMK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15F3O4/c1-3-5-8(14)17-7(10(11,12)13)6-9(15)16-4-2/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate?
ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate has a molecular weight of 256.22 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate is sourced from PubChem (CID 131860446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).