2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol

C26H34F3NO4 — CID 142380358

IUPAC2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol
SMILESCC(C)CNCc1ccccc1C(F)(F)F.Oc1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIInChI=1S/C14H18O4.C12H16F3N/c15-10-1-2-13-11(7-10)12(16)8-14(18-13)9-3-5-17-6-4-9;1-9(2)7-16-8-10-5-3-4-6-11(10)12(13,14)15/h1-2,7,9,12,14-16H,3-6,8H2;3-6,9,16H,7-8H2,1-2H3
InChIKeyDODJUGYDKXVEJU-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.45
Rot. Bonds5

About 2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol

2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol (PubChem CID 142380358) has the molecular formula C26H34F3NO4 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol.

Molecular Properties

Compound Name2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol
PubChem CID142380358
Molecular FormulaC26H34F3NO4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Name2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol
SMILESCC(C)CNCc1ccccc1C(F)(F)F.Oc1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIInChI=1S/C14H18O4.C12H16F3N/c15-10-1-2-13-11(7-10)12(16)8-14(18-13)9-3-5-17-6-4-9;1-9(2)7-16-8-10-5-3-4-6-11(10)12(13,14)15/h1-2,7,9,12,14-16H,3-6,8H2;3-6,9,16H,7-8H2,1-2H3
InChIKeyDODJUGYDKXVEJU-UHFFFAOYSA-N
XLogP5.45
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-3-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25380488
4-[2-Methoxy-5-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-1,3-dihydroisoquinolin-4-ol
CID 25151280
4-[2-methoxy-5-(3,3,3-trifluoropropoxy)phenyl]-7-(trifluoromethoxy)-2,3-dihydro-1H-isoquinolin-4-ol
CID 25151841
2-Benzyl-4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroisoquinolin-4-ol
CID 25153890
4-[5-(1,3-Difluoropropan-2-yloxy)-2-methoxyphenyl]-2-methyl-1,3-dihydroisoquinolin-4-ol
CID 44511883
(4S)-4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol
CID 58909469
(4S)-4-[[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-ol
CID 60043795
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol
CID 60206844
4-(4-methoxyphenyl)-2-methyl-7-(3,3,3-trifluoro-1-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinoline
CID 66884613
(2S)-5-fluoro-2-[(1S)-2-[[(2S)-2-[(2R,4S)-6-fluoro-4-hydroxy-2-methyl-3,4-dihydrochromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2-methyl-3,4-dihydrochromen-6-ol
CID 68403475
(2S)-5-fluoro-2-[(1S)-2-[[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-chromen-6-ol
CID 68403480
(2S)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoro-2-methyl-3,4-dihydrochromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-chromen-6-ol
CID 68403482

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol?
The IUPAC name of 2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol (CID 142380358) is 2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol.
What is the SMILES notation for 2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol?
The canonical SMILES for 2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol is CC(C)CNCc1ccccc1C(F)(F)F.Oc1ccc2c(c1)C(O)CC(C1CCOCC1)O2.
What is the InChIKey of 2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol?
The InChIKey is DODJUGYDKXVEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.C12H16F3N/c15-10-1-2-13-11(7-10)12(16)8-14(18-13)9-3-5-17-6-4-9;1-9(2)7-16-8-10-5-3-4-6-11(10)12(13,14)15/h1-2,7,9,12,14-16H,3-6,8H2;3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol?
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol has a molecular weight of 481.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol is sourced from PubChem (CID 142380358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).