methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate

C9H18FNO2 — CID 105445113

IUPACmethyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate
SMILESCOC(=O)C(CN)(CF)C(C)(C)C
InChIInChI=1S/C9H18FNO2/c1-8(2,3)9(5-10,6-11)7(12)13-4/h5-6,11H2,1-4H3
InChIKeyIAXJAJUOEVHACI-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.12
Rot. Bonds3

About methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate

methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate (PubChem CID 105445113) has the molecular formula C9H18FNO2 and a molecular weight of 191.25 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate
PubChem CID105445113
Molecular FormulaC9H18FNO2
Molecular Weight191.25 g/mol
Exact Mass191.13
IUPAC Namemethyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate
SMILESCOC(=O)C(CN)(CF)C(C)(C)C
InChIInChI=1S/C9H18FNO2/c1-8(2,3)9(5-10,6-11)7(12)13-4/h5-6,11H2,1-4H3
InChIKeyIAXJAJUOEVHACI-UHFFFAOYSA-N
XLogP1.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate (CID 105445113) is methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate is COC(=O)C(CN)(CF)C(C)(C)C.
What is the InChIKey of methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate?
The InChIKey is IAXJAJUOEVHACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2/c1-8(2,3)9(5-10,6-11)7(12)13-4/h5-6,11H2,1-4H3.
What are the key properties of methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate?
methyl 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoate has a molecular weight of 191.25 g/mol, XLogP of 1.12, 3 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)-3,3-dimethylbutanoate is sourced from PubChem (CID 105445113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).