methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate

C12H12F3NO3 — CID 59505214

IUPACmethyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(F)(F)F)OCC[C@H]2N
InChIInChI=1S/C12H12F3NO3/c1-18-11(17)6-4-7-9(16)2-3-19-10(7)5-8(6)12(13,14)15/h4-5,9H,2-3,16H2,1H3/t9-/m1/s1
InChIKeyLNZIVBZEGZPHNT-SECBINFHSA-N
MW275.23 g/mol
LogP2.27
Rot. Bonds1

About methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate

methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate (PubChem CID 59505214) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate
PubChem CID59505214
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Namemethyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(F)(F)F)OCC[C@H]2N
InChIInChI=1S/C12H12F3NO3/c1-18-11(17)6-4-7-9(16)2-3-19-10(7)5-8(6)12(13,14)15/h4-5,9H,2-3,16H2,1H3/t9-/m1/s1
InChIKeyLNZIVBZEGZPHNT-SECBINFHSA-N
XLogP2.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate?
The IUPAC name of methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate (CID 59505214) is methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate?
The canonical SMILES for methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate is COC(=O)c1cc2c(cc1C(F)(F)F)OCC[C@H]2N.
What is the InChIKey of methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate?
The InChIKey is LNZIVBZEGZPHNT-SECBINFHSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-18-11(17)6-4-7-9(16)2-3-19-10(7)5-8(6)12(13,14)15/h4-5,9H,2-3,16H2,1H3/t9-/m1/s1.
What are the key properties of methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate?
methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate has a molecular weight of 275.23 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-amino-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylate is sourced from PubChem (CID 59505214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).