methyl 5,5,5-trifluoro-4-methylpentanoate

C7H11F3O2 — CID 154460395

IUPACmethyl 5,5,5-trifluoro-4-methylpentanoate
SMILESCOC(=O)CCC(C)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-5(7(8,9)10)3-4-6(11)12-2/h5H,3-4H2,1-2H3
InChIKeyPWGZETGVRSRNKS-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.14
Rot. Bonds3

About methyl 5,5,5-trifluoro-4-methylpentanoate

methyl 5,5,5-trifluoro-4-methylpentanoate (PubChem CID 154460395) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is methyl 5,5,5-trifluoro-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 5,5,5-trifluoro-4-methylpentanoate
PubChem CID154460395
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Namemethyl 5,5,5-trifluoro-4-methylpentanoate
SMILESCOC(=O)CCC(C)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-5(7(8,9)10)3-4-6(11)12-2/h5H,3-4H2,1-2H3
InChIKeyPWGZETGVRSRNKS-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 4-methylheptanedioate
CID 521222
methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 102062040
methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate
CID 66275187
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
methyl (4S)-5-hydroxy-4-methylpentanoate
CID 162445793
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate
CID 152605145
methyl 4-methyl-6-oxohexanoate
CID 24976623
methyl 4,4-difluoro-6-methylheptanoate
CID 59459061
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
methyl (4R)-6-methoxy-4-methylhexanoate
CID 10931927

Frequently Asked Questions

What is the IUPAC name of methyl 5,5,5-trifluoro-4-methylpentanoate?
The IUPAC name of methyl 5,5,5-trifluoro-4-methylpentanoate (CID 154460395) is methyl 5,5,5-trifluoro-4-methylpentanoate.
What is the SMILES notation for methyl 5,5,5-trifluoro-4-methylpentanoate?
The canonical SMILES for methyl 5,5,5-trifluoro-4-methylpentanoate is COC(=O)CCC(C)C(F)(F)F.
What is the InChIKey of methyl 5,5,5-trifluoro-4-methylpentanoate?
The InChIKey is PWGZETGVRSRNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-5(7(8,9)10)3-4-6(11)12-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 5,5,5-trifluoro-4-methylpentanoate?
methyl 5,5,5-trifluoro-4-methylpentanoate has a molecular weight of 184.16 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,5-trifluoro-4-methylpentanoate is sourced from PubChem (CID 154460395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).