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

C12H13F6NO2 — CID 89215606

IUPAC2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C12H13F6NO2/c1-6(2)21-9-5-7(3-4-8(9)19)10(20,11(13,14)15)12(16,17)18/h3-6,20H,19H2,1-2H3
InChIKeyRKRJRZMWIFOHGM-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.37
Rot. Bonds3

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

2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 89215606) has the molecular formula C12H13F6NO2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID89215606
Molecular FormulaC12H13F6NO2
Molecular Weight317.23 g/mol
Exact Mass317.09
IUPAC Name2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C12H13F6NO2/c1-6(2)21-9-5-7(3-4-8(9)19)10(20,11(13,14)15)12(16,17)18/h3-6,20H,19H2,1-2H3
InChIKeyRKRJRZMWIFOHGM-UHFFFAOYSA-N
XLogP3.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-propan-2-yloxyphenol
CID 69025591
2-propan-2-yloxy-5-(trifluoromethyl)aniline;hydrochloride
CID 2894791
4-bromo-2-propan-2-yloxyaniline
CID 50998232
2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
CID 87192436
4-ethyl-2-propan-2-yloxyaniline
CID 91557957
2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14438707
2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
CID 83002196
3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol
CID 83002120
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 631065
4-(3-methylbutan-2-yloxy)-2-propan-2-yloxyaniline
CID 83002701
1,1,1,3,3-pentafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butan-2-ol
CID 156598959
4-(methoxymethyl)-2-propan-2-yloxyaniline
CID 154827606

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 89215606) is 2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(C)Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N.
What is the InChIKey of 2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is RKRJRZMWIFOHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO2/c1-6(2)21-9-5-7(3-4-8(9)19)10(20,11(13,14)15)12(16,17)18/h3-6,20H,19H2,1-2H3.
What are the key properties of 2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 317.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-propan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 89215606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).