2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C12H13F6NO — CID 76847626

IUPAC2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(N)c1
InChIInChI=1S/C12H13F6NO/c1-6(2)7-3-4-8(9(19)5-7)10(20,11(13,14)15)12(16,17)18/h3-6,20H,19H2,1-2H3
InChIKeyWGPSMNNDEYFHJR-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.70
Rot. Bonds2

About 2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 76847626) has the molecular formula C12H13F6NO and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID76847626
Molecular FormulaC12H13F6NO
Molecular Weight301.23 g/mol
Exact Mass301.09
IUPAC Name2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(N)c1
InChIInChI=1S/C12H13F6NO/c1-6(2)7-3-4-8(9(19)5-7)10(20,11(13,14)15)12(16,17)18/h3-6,20H,19H2,1-2H3
InChIKeyWGPSMNNDEYFHJR-UHFFFAOYSA-N
XLogP3.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 76847626) is 2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(N)c1.
What is the InChIKey of 2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is WGPSMNNDEYFHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO/c1-6(2)7-3-4-8(9(19)5-7)10(20,11(13,14)15)12(16,17)18/h3-6,20H,19H2,1-2H3.
What are the key properties of 2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 301.23 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 76847626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).