methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate

C5H6F4O2 — CID 174453515

IUPACmethyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
SMILESCOC(=O)C(CF)C(F)(F)F
InChIInChI=1S/C5H6F4O2/c1-11-4(10)3(2-6)5(7,8)9/h3H,2H2,1H3
InChIKeyRDLCGCHGTXUTOU-UHFFFAOYSA-N
MW174.09 g/mol
LogP1.31
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate

methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate (PubChem CID 174453515) has the molecular formula C5H6F4O2 and a molecular weight of 174.09 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
PubChem CID174453515
Molecular FormulaC5H6F4O2
Molecular Weight174.09 g/mol
Exact Mass174.03
IUPAC Namemethyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
SMILESCOC(=O)C(CF)C(F)(F)F
InChIInChI=1S/C5H6F4O2/c1-11-4(10)3(2-6)5(7,8)9/h3H,2H2,1H3
InChIKeyRDLCGCHGTXUTOU-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.09
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
CID 23236316
methyl 4-oxo-2-(trifluoromethyl)hex-5-enoate
CID 91926714
4,4,4-trifluoro-3-(fluoromethyl)butan-2-one
CID 141057354
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
methyl 2-amino-6,6,6-trifluoro-5-hydroxyhexanoate
CID 90115107
methyl (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate;hydrochloride
CID 44717556
methyl 2,3,3,4,4-pentafluorobutanoate
CID 20600114
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate
CID 152605145
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl 2-amino-4,4,4-trifluoro-3-methoxybutanoate
CID 167732301
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate (CID 174453515) is methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate is COC(=O)C(CF)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate?
The InChIKey is RDLCGCHGTXUTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O2/c1-11-4(10)3(2-6)5(7,8)9/h3H,2H2,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate?
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate has a molecular weight of 174.09 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate is sourced from PubChem (CID 174453515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).