2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

C21H24F3NO3 — CID 139881930

IUPAC2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(N)cc1C(F)(F)F)O2
InChIInChI=1S/C21H24F3NO3/c1-11-12(2)19-15(13(3)18(11)26)7-8-20(4,28-19)10-27-17-6-5-14(25)9-16(17)21(22,23)24/h5-6,9,26H,7-8,10,25H2,1-4H3
InChIKeyXUUQSVDBVZXHOM-UHFFFAOYSA-N
MW395.42 g/mol
LogP5.08
Rot. Bonds3

About 2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (PubChem CID 139881930) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
PubChem CID139881930
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(N)cc1C(F)(F)F)O2
InChIInChI=1S/C21H24F3NO3/c1-11-12(2)19-15(13(3)18(11)26)7-8-20(4,28-19)10-27-17-6-5-14(25)9-16(17)21(22,23)24/h5-6,9,26H,7-8,10,25H2,1-4H3
InChIKeyXUUQSVDBVZXHOM-UHFFFAOYSA-N
XLogP5.08
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of 2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (CID 139881930) is 2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(N)cc1C(F)(F)F)O2.
What is the InChIKey of 2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The InChIKey is XUUQSVDBVZXHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-11-12(2)19-15(13(3)18(11)26)7-8-20(4,28-19)10-27-17-6-5-14(25)9-16(17)21(22,23)24/h5-6,9,26H,7-8,10,25H2,1-4H3.
What are the key properties of 2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol has a molecular weight of 395.42 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-(trifluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 139881930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).