methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate

C7H14FNO2 — CID 105432094

IUPACmethyl 2-(aminomethyl)-2-(fluoromethyl)butanoate
SMILESCCC(CN)(CF)C(=O)OC
InChIInChI=1S/C7H14FNO2/c1-3-7(4-8,5-9)6(10)11-2/h3-5,9H2,1-2H3
InChIKeyCLMZOCBEZVVION-UHFFFAOYSA-N
MW163.19 g/mol
LogP0.48
Rot. Bonds4

About methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate

methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate (PubChem CID 105432094) has the molecular formula C7H14FNO2 and a molecular weight of 163.19 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(fluoromethyl)butanoate
PubChem CID105432094
Molecular FormulaC7H14FNO2
Molecular Weight163.19 g/mol
Exact Mass163.10
IUPAC Namemethyl 2-(aminomethyl)-2-(fluoromethyl)butanoate
SMILESCCC(CN)(CF)C(=O)OC
InChIInChI=1S/C7H14FNO2/c1-3-7(4-8,5-9)6(10)11-2/h3-5,9H2,1-2H3
InChIKeyCLMZOCBEZVVION-UHFFFAOYSA-N
XLogP0.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-(aminomethyl)cyclopropane-1-carboxylate hydrochloride
CID 21464884
Methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate hydrochloride
CID 145915662
Methyl 1-(aminomethyl)-2,2-difluorocyclopropane-1-carboxylate hydrochloride
CID 146155600
methyl (3R)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate hydrochloride
CID 165669579
methyl (3S)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate hydrochloride
CID 165669865
Methyl 3-amino-2,2-dimethylbutanoate
CID 13248577
Methyl 1-(aminomethyl)cyclopropanecarboxylate
CID 21464885
methyl (2S)-2-(aminomethyl)butanoate
CID 55280920
methyl (3S)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
CID 60197258
Methyl 2-(aminomethyl)-2-ethylbutanoate
CID 62596586
methyl (3R)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
CID 140273183
Methyl 3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
CID 15685368

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate (CID 105432094) is methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate is CCC(CN)(CF)C(=O)OC.
What is the InChIKey of methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate?
The InChIKey is CLMZOCBEZVVION-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNO2/c1-3-7(4-8,5-9)6(10)11-2/h3-5,9H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate?
methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate has a molecular weight of 163.19 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(fluoromethyl)butanoate is sourced from PubChem (CID 105432094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).