1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol

C17H12F7NO3 — CID 87787453

IUPAC1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol
SMILESCc1cc(C(O)(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)C(F)(F)F)ccc1N
InChIInChI=1S/C17H12F7NO3/c1-8-6-9(2-4-11(8)25)14(26,15(18,19)20)10-3-5-12-13(7-10)28-17(23,24)16(21,22)27-12/h2-7,26H,25H2,1H3
InChIKeyBVHHUAHLIDOZHS-UHFFFAOYSA-N
MW411.27 g/mol
LogP4.33
Rot. Bonds2

About 1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol

1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol (PubChem CID 87787453) has the molecular formula C17H12F7NO3 and a molecular weight of 411.27 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol
PubChem CID87787453
Molecular FormulaC17H12F7NO3
Molecular Weight411.27 g/mol
Exact Mass411.07
IUPAC Name1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol
SMILESCc1cc(C(O)(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)C(F)(F)F)ccc1N
InChIInChI=1S/C17H12F7NO3/c1-8-6-9(2-4-11(8)25)14(26,15(18,19)20)10-3-5-12-13(7-10)28-17(23,24)16(21,22)27-12/h2-7,26H,25H2,1H3
InChIKeyBVHHUAHLIDOZHS-UHFFFAOYSA-N
XLogP4.33
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol?
The IUPAC name of 1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol (CID 87787453) is 1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol?
The canonical SMILES for 1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol is Cc1cc(C(O)(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)C(F)(F)F)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol?
The InChIKey is BVHHUAHLIDOZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F7NO3/c1-8-6-9(2-4-11(8)25)14(26,15(18,19)20)10-3-5-12-13(7-10)28-17(23,24)16(21,22)27-12/h2-7,26H,25H2,1H3.
What are the key properties of 1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol?
1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol has a molecular weight of 411.27 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenyl)-2,2,2-trifluoro-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 87787453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).