(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine

C21H22F3NO3 — CID 86599469

IUPAC(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.Cc1cc(C)c2c(c1)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIInChI=1S/C13H11F3O3.C8H11N/c1-6-3-7(2)10-8(4-6)5-9(12(17)18)11(19-10)13(14,15)16;1-7(9)8-5-3-2-4-6-8/h3-5,11H,1-2H3,(H,17,18);2-7H,9H2,1H3/t11-;7-/m10/s1
InChIKeyZBZUUGUXAKFCCT-HGOAGKEZSA-N
MW393.41 g/mol
LogP4.80
Rot. Bonds2

About (2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine

(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine (PubChem CID 86599469) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is (2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine
PubChem CID86599469
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine
SMILESC[C@H](N)c1ccccc1.Cc1cc(C)c2c(c1)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIInChI=1S/C13H11F3O3.C8H11N/c1-6-3-7(2)10-8(4-6)5-9(12(17)18)11(19-10)13(14,15)16;1-7(9)8-5-3-2-4-6-8/h3-5,11H,1-2H3,(H,17,18);2-7H,9H2,1H3/t11-;7-/m10/s1
InChIKeyZBZUUGUXAKFCCT-HGOAGKEZSA-N
XLogP4.80
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine?
The IUPAC name of (2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine (CID 86599469) is (2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine.
What is the SMILES notation for (2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine?
The canonical SMILES for (2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine is C[C@H](N)c1ccccc1.Cc1cc(C)c2c(c1)C=C(C(=O)O)[C@H](C(F)(F)F)O2.
What is the InChIKey of (2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine?
The InChIKey is ZBZUUGUXAKFCCT-HGOAGKEZSA-N. The full InChI is InChI=1S/C13H11F3O3.C8H11N/c1-6-3-7(2)10-8(4-6)5-9(12(17)18)11(19-10)13(14,15)16;1-7(9)8-5-3-2-4-6-8/h3-5,11H,1-2H3,(H,17,18);2-7H,9H2,1H3/t11-;7-/m10/s1.
What are the key properties of (2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine?
(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine has a molecular weight of 393.41 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine is sourced from PubChem (CID 86599469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).