methyl 4-methyl-3-(trifluoromethyl)pentanoate

C8H13F3O2 — CID 59459020

IUPACmethyl 4-methyl-3-(trifluoromethyl)pentanoate
SMILESCOC(=O)CC(C(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-5(2)6(8(9,10)11)4-7(12)13-3/h5-6H,4H2,1-3H3
InChIKeyPEAWBTWIIFYSQX-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.38
Rot. Bonds3

About methyl 4-methyl-3-(trifluoromethyl)pentanoate

methyl 4-methyl-3-(trifluoromethyl)pentanoate (PubChem CID 59459020) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is methyl 4-methyl-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(trifluoromethyl)pentanoate
PubChem CID59459020
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Namemethyl 4-methyl-3-(trifluoromethyl)pentanoate
SMILESCOC(=O)CC(C(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-5(2)6(8(9,10)11)4-7(12)13-3/h5-6H,4H2,1-3H3
InChIKeyPEAWBTWIIFYSQX-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-amino-3-(trifluoromethyl)hexanoate
CID 66097514
methyl 3,4-dimethylpentanoate
CID 554058
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
CID 140629531
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate
CID 131982827
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl 5,5,5-trifluoro-4-methylpentanoate
CID 154460395
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate
CID 101468581
methyl 5-iodo-3-methylpentanoate
CID 19767765
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 4-methyl-3-(trifluoromethyl)pentanoate (CID 59459020) is methyl 4-methyl-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-3-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 4-methyl-3-(trifluoromethyl)pentanoate is COC(=O)CC(C(C)C)C(F)(F)F.
What is the InChIKey of methyl 4-methyl-3-(trifluoromethyl)pentanoate?
The InChIKey is PEAWBTWIIFYSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-5(2)6(8(9,10)11)4-7(12)13-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 4-methyl-3-(trifluoromethyl)pentanoate?
methyl 4-methyl-3-(trifluoromethyl)pentanoate has a molecular weight of 198.18 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 59459020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).