ethyl 2,4,4-trifluorobutanoate

C6H9F3O2 — CID 142778166

IUPACethyl 2,4,4-trifluorobutanoate
SMILESCCOC(=O)C(F)CC(F)F
InChIInChI=1S/C6H9F3O2/c1-2-11-6(10)4(7)3-5(8)9/h4-5H,2-3H2,1H3
InChIKeyMQUJPCXRPBTYJN-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.54
Rot. Bonds4

About ethyl 2,4,4-trifluorobutanoate

ethyl 2,4,4-trifluorobutanoate (PubChem CID 142778166) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is ethyl 2,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 2,4,4-trifluorobutanoate
PubChem CID142778166
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Nameethyl 2,4,4-trifluorobutanoate
SMILESCCOC(=O)C(F)CC(F)F
InChIInChI=1S/C6H9F3O2/c1-2-11-6(10)4(7)3-5(8)9/h4-5H,2-3H2,1H3
InChIKeyMQUJPCXRPBTYJN-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2,4,4-trifluorobutanoate 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

ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate
CID 102183126
ethyl (2R,4S)-2-fluoro-4-hydroxypentanoate
CID 102183129
ethyl 2-fluoro-4,4-dimethoxybutanoate
CID 134163160
ethyl (2S)-4,4-diethoxy-2-fluorobutanoate
CID 95970314
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (2R)-2-fluoroheptanoate
CID 102068873
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
ethyl 2,3,5-trifluoropentanoate
CID 174529809
ethyl 2,2-difluoroacetate;2-fluorobutanoic acid
CID 175869264
ethyl (2R,3S)-2-fluoro-3-hydroxybutanoate
CID 97048138

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,4-trifluorobutanoate?
The IUPAC name of ethyl 2,4,4-trifluorobutanoate (CID 142778166) is ethyl 2,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 2,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 2,4,4-trifluorobutanoate is CCOC(=O)C(F)CC(F)F.
What is the InChIKey of ethyl 2,4,4-trifluorobutanoate?
The InChIKey is MQUJPCXRPBTYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-2-11-6(10)4(7)3-5(8)9/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 2,4,4-trifluorobutanoate?
ethyl 2,4,4-trifluorobutanoate has a molecular weight of 170.13 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,4-trifluorobutanoate is sourced from PubChem (CID 142778166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).