2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol

C26H27F3N2O3 — CID 164623579

IUPAC2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol
SMILESCc1c(NC(c2ccc(CNCCO)cc2)C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H27F3N2O3/c1-17-21(20-9-10-23-24(15-20)34-14-13-33-23)3-2-4-22(17)31-25(26(27,28)29)19-7-5-18(6-8-19)16-30-11-12-32/h2-10,15,25,30-32H,11-14,16H2,1H3
InChIKeyJKLXJZLHJVOMOO-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.23
Rot. Bonds8

About 2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol

2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol (PubChem CID 164623579) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol
PubChem CID164623579
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol
SMILESCc1c(NC(c2ccc(CNCCO)cc2)C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H27F3N2O3/c1-17-21(20-9-10-23-24(15-20)34-14-13-33-23)3-2-4-22(17)31-25(26(27,28)29)19-7-5-18(6-8-19)16-30-11-12-32/h2-10,15,25,30-32H,11-14,16H2,1H3
InChIKeyJKLXJZLHJVOMOO-UHFFFAOYSA-N
XLogP5.23
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol (CID 164623579) is 2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol is Cc1c(NC(c2ccc(CNCCO)cc2)C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol?
The InChIKey is JKLXJZLHJVOMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-17-21(20-9-10-23-24(15-20)34-14-13-33-23)3-2-4-22(17)31-25(26(27,28)29)19-7-5-18(6-8-19)16-30-11-12-32/h2-10,15,25,30-32H,11-14,16H2,1H3.
What are the key properties of 2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol?
2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol has a molecular weight of 472.51 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-2,2,2-trifluoroethyl]phenyl]methylamino]ethanol is sourced from PubChem (CID 164623579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).