2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline

C21H18F6N2O2 — CID 87410990

IUPAC2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline
SMILESNc1cc(C(F)(C(F)F)C(F)(F)F)ccc1O.Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H11NO.C9H7F6NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;10-7(11)8(12,9(13,14)15)4-1-2-6(17)5(16)3-4/h1-9H,13H2;1-3,7,17H,16H2
InChIKeyISPQYBWNSOLBMO-UHFFFAOYSA-N
MW444.38 g/mol
LogP6.03
Rot. Bonds4

About 2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline

2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline (PubChem CID 87410990) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline.

Molecular Properties

Compound Name2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline
PubChem CID87410990
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline
SMILESNc1cc(C(F)(C(F)F)C(F)(F)F)ccc1O.Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H11NO.C9H7F6NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;10-7(11)8(12,9(13,14)15)4-1-2-6(17)5(16)3-4/h1-9H,13H2;1-3,7,17H,16H2
InChIKeyISPQYBWNSOLBMO-UHFFFAOYSA-N
XLogP6.03
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline?
The IUPAC name of 2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline (CID 87410990) is 2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline.
What is the SMILES notation for 2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline?
The canonical SMILES for 2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline is Nc1cc(C(F)(C(F)F)C(F)(F)F)ccc1O.Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline?
The InChIKey is ISPQYBWNSOLBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.C9H7F6NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;10-7(11)8(12,9(13,14)15)4-1-2-6(17)5(16)3-4/h1-9H,13H2;1-3,7,17H,16H2.
What are the key properties of 2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline?
2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline has a molecular weight of 444.38 g/mol, XLogP of 6.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenol;4-phenoxyaniline is sourced from PubChem (CID 87410990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).