methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate

C16H24FNO2 — CID 60993327

IUPACmethyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate
SMILESCCC(C)CC(CC)(Nc1ccccc1F)C(=O)OC
InChIInChI=1S/C16H24FNO2/c1-5-12(3)11-16(6-2,15(19)20-4)18-14-10-8-7-9-13(14)17/h7-10,12,18H,5-6,11H2,1-4H3
InChIKeyGKFDIWSHAMIXGP-UHFFFAOYSA-N
MW281.37 g/mol
LogP4.00
Rot. Bonds7

About methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate

methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate (PubChem CID 60993327) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate
PubChem CID60993327
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Namemethyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate
SMILESCCC(C)CC(CC)(Nc1ccccc1F)C(=O)OC
InChIInChI=1S/C16H24FNO2/c1-5-12(3)11-16(6-2,15(19)20-4)18-14-10-8-7-9-13(14)17/h7-10,12,18H,5-6,11H2,1-4H3
InChIKeyGKFDIWSHAMIXGP-UHFFFAOYSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate?
The IUPAC name of methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate (CID 60993327) is methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate.
What is the SMILES notation for methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate?
The canonical SMILES for methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate is CCC(C)CC(CC)(Nc1ccccc1F)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate?
The InChIKey is GKFDIWSHAMIXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-5-12(3)11-16(6-2,15(19)20-4)18-14-10-8-7-9-13(14)17/h7-10,12,18H,5-6,11H2,1-4H3.
What are the key properties of methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate?
methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate has a molecular weight of 281.37 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate is sourced from PubChem (CID 60993327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).