methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate

C9H16F3NO2 — CID 140629531

IUPACmethyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
SMILESCOC(=O)CC(N(C)C(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)13(3)7(9(10,11)12)5-8(14)15-4/h6-7H,5H2,1-4H3
InChIKeyQDPAVKMEDVURHT-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.82
Rot. Bonds4

About methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate

methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate (PubChem CID 140629531) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
PubChem CID140629531
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Namemethyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
SMILESCOC(=O)CC(N(C)C(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)13(3)7(9(10,11)12)5-8(14)15-4/h6-7H,5H2,1-4H3
InChIKeyQDPAVKMEDVURHT-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-3-(trifluoromethyl)pentanoate
CID 59459020
methyl 3,4-dimethylpentanoate
CID 554058
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
1,1,1-trifluoro-N-methyl-N-propan-2-ylpentan-2-amine
CID 163257968
methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
CID 66115994
ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate
CID 145095844
methyl 5,5,5-trifluoro-4-methylpentanoate
CID 154460395
methyl (3R)-3-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 131853056
methyl 4-amino-3-(trifluoromethyl)hexanoate
CID 66097514
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3-[methyl(propan-2-yl)amino]-3-oxopropanoate
CID 115174190
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate (CID 140629531) is methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate is COC(=O)CC(N(C)C(C)C)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate?
The InChIKey is QDPAVKMEDVURHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-6(2)13(3)7(9(10,11)12)5-8(14)15-4/h6-7H,5H2,1-4H3.
What are the key properties of methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate?
methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate has a molecular weight of 227.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate is sourced from PubChem (CID 140629531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).