ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate

C9H13F3O3 — CID 135038789

IUPACethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate
SMILESCCOC(=O)C(C1CCOC1)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-2-15-8(13)7(9(10,11)12)6-3-4-14-5-6/h6-7H,2-5H2,1H3
InChIKeyPIWPFTNTGPNJTD-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.76
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate

ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate (PubChem CID 135038789) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate
PubChem CID135038789
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Nameethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate
SMILESCCOC(=O)C(C1CCOC1)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-2-15-8(13)7(9(10,11)12)6-3-4-14-5-6/h6-7H,2-5H2,1H3
InChIKeyPIWPFTNTGPNJTD-UHFFFAOYSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sodium 2,2-difluoro-2-(oxolan-3-yl)acetate
CID 165671477
3-(1,1,1-Trifluoropropan-2-yl)oxolan-2-one
CID 147020310
2,2-Difluoro-2-(oxolan-3-yl)acetic acid
CID 84717108
Difluoro-(tetrahydro-furan-3-yl)-acetic acid ethyl ester
CID 101183778
(3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one
CID 102223806
2-(Tetrahydro-furan-3-yl)-propionic acid ethyl ester
CID 13429398
Ethyl 2,2-difluoro-3-(4-methyloxolan-3-yl)propanoate
CID 10331123
(3S,4S)-4-(2-fluoroethyl)-3-propan-2-yloxolan-2-one
CID 58176195
2-(5-Oxooxolan-3-yl)ethyl 2,2-difluoropropanoate
CID 58177616
3-Methyl-4-[1-(2,2,2-trifluoroethoxy)propan-2-yl]oxolane-2,5-dione
CID 58918125
3,4-Dimethyl-5-(trifluoromethyl)oxolan-2-one
CID 60084179
3-(1,1,1-Trifluoro-3-methylbutan-2-yl)oxolan-2-one
CID 126732534

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate (CID 135038789) is ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate is CCOC(=O)C(C1CCOC1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate?
The InChIKey is PIWPFTNTGPNJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-2-15-8(13)7(9(10,11)12)6-3-4-14-5-6/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate?
ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate has a molecular weight of 226.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(oxolan-3-yl)propanoate is sourced from PubChem (CID 135038789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).