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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S)-4-amino-6-chloro-3,4-dihydro-2H-chromene-8-carboxylate
CID 131428420
methyl 4-amino-8-fluoro-3,4-dihydro-2H-chromene-7-carboxylate
CID 146014124
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
(4S)-7-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 130658442
(4R)-6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 91844836
(2R)-4-amino-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 67547033
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-amine
CID 43155060

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).