(1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C29H27F6NO4 — CID 11635490

IUPAC(1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1cc(OC(F)(F)F)cc2c1O[C@@H](C(F)(F)F)C(C(=O)O)=C2.C[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C15H17N.C14H10F6O4/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;1-2-6-3-8(24-14(18,19)20)4-7-5-9(12(21)22)11(13(15,16)17)23-10(6)7/h2-11,13,16H,12H2,1H3;3-5,11H,2H2,1H3,(H,21,22)/t13-;11-/m11/s1
InChIKeyZRMNZYQJPUBKQY-XOLGZOETSA-N
MW567.53 g/mol
LogP7.48
Rot. Bonds7

About (1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11635490) has the molecular formula C29H27F6NO4 and a molecular weight of 567.53 g/mol. Its IUPAC name is (1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11635490
Molecular FormulaC29H27F6NO4
Molecular Weight567.53 g/mol
Exact Mass567.18
IUPAC Name(1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1cc(OC(F)(F)F)cc2c1O[C@@H](C(F)(F)F)C(C(=O)O)=C2.C[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C15H17N.C14H10F6O4/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;1-2-6-3-8(24-14(18,19)20)4-7-5-9(12(21)22)11(13(15,16)17)23-10(6)7/h2-11,13,16H,12H2,1H3;3-5,11H,2H2,1H3,(H,21,22)/t13-;11-/m11/s1
InChIKeyZRMNZYQJPUBKQY-XOLGZOETSA-N
XLogP7.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;pyridine
CID 87870468
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
sodium;6,8-diethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500739
(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761
aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine
CID 144889930
2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate
CID 122699641
2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248615
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182452
7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934997
8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 157276410
4-nitrosooxybutoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248654

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11635490) is (1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCc1cc(OC(F)(F)F)cc2c1O[C@@H](C(F)(F)F)C(C(=O)O)=C2.C[C@@H](NCc1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is ZRMNZYQJPUBKQY-XOLGZOETSA-N. The full InChI is InChI=1S/C15H17N.C14H10F6O4/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;1-2-6-3-8(24-14(18,19)20)4-7-5-9(12(21)22)11(13(15,16)17)23-10(6)7/h2-11,13,16H,12H2,1H3;3-5,11H,2H2,1H3,(H,21,22)/t13-;11-/m11/s1.
What are the key properties of (1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 567.53 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11635490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).