ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol

C26H34F3NO3 — CID 142380251

IUPACethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESCC.CCc1ccc(N(CC(F)(F)F)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIInChI=1S/C24H28F3NO3.C2H6/c1-2-16-3-5-18(6-4-16)28(15-24(25,26)27)19-7-8-22-20(13-19)21(29)14-23(31-22)17-9-11-30-12-10-17;1-2/h3-8,13,17,21,23,29H,2,9-12,14-15H2,1H3;1-2H3
InChIKeyUJQBKYUKCQQODI-UHFFFAOYSA-N
MW465.56 g/mol
LogP6.59
Rot. Bonds5

About ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol

ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 142380251) has the molecular formula C26H34F3NO3 and a molecular weight of 465.56 g/mol. Its IUPAC name is ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Nameethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID142380251
Molecular FormulaC26H34F3NO3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Nameethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESCC.CCc1ccc(N(CC(F)(F)F)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIInChI=1S/C24H28F3NO3.C2H6/c1-2-16-3-5-18(6-4-16)28(15-24(25,26)27)19-7-8-22-20(13-19)21(29)14-23(31-22)17-9-11-30-12-10-17;1-2/h3-8,13,17,21,23,29H,2,9-12,14-15H2,1H3;1-2H3
InChIKeyUJQBKYUKCQQODI-UHFFFAOYSA-N
XLogP6.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol (CID 142380251) is ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol is CC.CCc1ccc(N(CC(F)(F)F)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1.
What is the InChIKey of ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is UJQBKYUKCQQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO3.C2H6/c1-2-16-3-5-18(6-4-16)28(15-24(25,26)27)19-7-8-22-20(13-19)21(29)14-23(31-22)17-9-11-30-12-10-17;1-2/h3-8,13,17,21,23,29H,2,9-12,14-15H2,1H3;1-2H3.
What are the key properties of ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 465.56 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[4-ethyl-N-(2,2,2-trifluoroethyl)anilino]-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 142380251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).