methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate

C10H18F3NO3 — CID 106487872

IUPACmethyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate
SMILESCOC(=O)C(C)(CN)CCCOCC(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-9(6-14,8(15)16-2)4-3-5-17-7-10(11,12)13/h3-7,14H2,1-2H3
InChIKeyLGTXNQSESYEEFI-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.48
Rot. Bonds7

About methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate

methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate (PubChem CID 106487872) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate
PubChem CID106487872
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate
SMILESCOC(=O)C(C)(CN)CCCOCC(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-9(6-14,8(15)16-2)4-3-5-17-7-10(11,12)13/h3-7,14H2,1-2H3
InChIKeyLGTXNQSESYEEFI-UHFFFAOYSA-N
XLogP1.48
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(aminomethyl)-2-methyl-4-propoxybutanoate
CID 106487837
2-methyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55106871
2-(aminomethyl)-2-ethyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 106487383
methyl 2-(aminomethyl)-2,6-dimethylheptanoate
CID 106487907
methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
CID 82956754
2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
CID 82788319
methyl 2-(ethylamino)-2-methyl-6-(4,4,4-trifluorobutoxy)hexanoate
CID 82783283
N-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxy)propanamide
CID 82724826
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806941
methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate
CID 82957801
N,2,2-trimethyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62723721
N-(1-hydroxy-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 43500828

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate (CID 106487872) is methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate is COC(=O)C(C)(CN)CCCOCC(F)(F)F.
What is the InChIKey of methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate?
The InChIKey is LGTXNQSESYEEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-9(6-14,8(15)16-2)4-3-5-17-7-10(11,12)13/h3-7,14H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate?
methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate has a molecular weight of 257.25 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate is sourced from PubChem (CID 106487872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).