methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate

C10H18F3NO2 — CID 147288259

IUPACmethyl 2-(methylamino)-2-(trifluoromethyl)heptanoate
SMILESCCCCCC(NC)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-4-5-6-7-9(14-2,8(15)16-3)10(11,12)13/h14H,4-7H2,1-3H3
InChIKeyCTQZKEOKBNNJJL-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.26
Rot. Bonds6

About methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate

methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate (PubChem CID 147288259) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-2-(trifluoromethyl)heptanoate
PubChem CID147288259
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Namemethyl 2-(methylamino)-2-(trifluoromethyl)heptanoate
SMILESCCCCCC(NC)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-4-5-6-7-9(14-2,8(15)16-3)10(11,12)13/h14H,4-7H2,1-3H3
InChIKeyCTQZKEOKBNNJJL-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate?
The IUPAC name of methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate (CID 147288259) is methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate.
What is the SMILES notation for methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate?
The canonical SMILES for methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate is CCCCCC(NC)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate?
The InChIKey is CTQZKEOKBNNJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-4-5-6-7-9(14-2,8(15)16-3)10(11,12)13/h14H,4-7H2,1-3H3.
What are the key properties of methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate?
methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate has a molecular weight of 241.25 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate is sourced from PubChem (CID 147288259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).