methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate

C14H16F3NO2 — CID 162405342

IUPACmethyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
SMILESCCN[C@]1(C(F)(F)F)c2ccccc2C[C@@H]1C(=O)OC
InChIInChI=1S/C14H16F3NO2/c1-3-18-13(14(15,16)17)10-7-5-4-6-9(10)8-11(13)12(19)20-2/h4-7,11,18H,3,8H2,1-2H3/t11-,13-/m1/s1
InChIKeyORIBEGOEWJMADG-DGCLKSJQSA-N
MW287.28 g/mol
LogP2.40
Rot. Bonds3

About methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate

methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate (PubChem CID 162405342) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
PubChem CID162405342
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namemethyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
SMILESCCN[C@]1(C(F)(F)F)c2ccccc2C[C@@H]1C(=O)OC
InChIInChI=1S/C14H16F3NO2/c1-3-18-13(14(15,16)17)10-7-5-4-6-9(10)8-11(13)12(19)20-2/h4-7,11,18H,3,8H2,1-2H3/t11-,13-/m1/s1
InChIKeyORIBEGOEWJMADG-DGCLKSJQSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate (CID 162405342) is methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate is CCN[C@]1(C(F)(F)F)c2ccccc2C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
The InChIKey is ORIBEGOEWJMADG-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-18-13(14(15,16)17)10-7-5-4-6-9(10)8-11(13)12(19)20-2/h4-7,11,18H,3,8H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(ethylamino)-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 162405342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).