methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate

C6H6F6O2 — CID 175407875

IUPACmethyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate
SMILESCOC(=O)C(F)C(C(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O2/c1-14-5(13)3(7)2(4(8)9)6(10,11)12/h2-4H,1H3
InChIKeyMTJISFORUYIKJP-UHFFFAOYSA-N
MW224.10 g/mol
LogP1.94
Rot. Bonds3

About methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate

methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate (PubChem CID 175407875) has the molecular formula C6H6F6O2 and a molecular weight of 224.10 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate
PubChem CID175407875
Molecular FormulaC6H6F6O2
Molecular Weight224.10 g/mol
Exact Mass224.03
IUPAC Namemethyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate
SMILESCOC(=O)C(F)C(C(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O2/c1-14-5(13)3(7)2(4(8)9)6(10,11)12/h2-4H,1H3
InChIKeyMTJISFORUYIKJP-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate 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 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
methyl (2S)-3,3-difluoro-2-hydroxypropanoate
CID 178200832
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl 2,3,3,4,4-pentafluorobutanoate
CID 20600114
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate
CID 152605145
methyl 2-fluoro-3-methylsulfanylbutanoate
CID 174611326
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methyl 2-amino-4,4,4-trifluoro-3-methoxybutanoate
CID 167732301
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874
methyl (2S)-2-amino-3,3-difluoropentanoate
CID 131230044
dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate
CID 102512577
methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate
CID 134907495

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate?
The IUPAC name of methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate (CID 175407875) is methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate.
What is the SMILES notation for methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate?
The canonical SMILES for methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate is COC(=O)C(F)C(C(F)F)C(F)(F)F.
What is the InChIKey of methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate?
The InChIKey is MTJISFORUYIKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O2/c1-14-5(13)3(7)2(4(8)9)6(10,11)12/h2-4H,1H3.
What are the key properties of methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate?
methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate has a molecular weight of 224.10 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate is sourced from PubChem (CID 175407875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).