2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol

C9H7F6NO — CID 12994034

IUPAC2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol
SMILESNc1ccc(C(C(F)(F)F)C(F)(F)F)cc1O
InChIInChI=1S/C9H7F6NO/c10-8(11,12)7(9(13,14)15)4-1-2-5(16)6(17)3-4/h1-3,7,17H,16H2
InChIKeyXVWJWPWCGSHRKX-UHFFFAOYSA-N
MW259.15 g/mol
LogP3.18
Rot. Bonds1

About 2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol

2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol (PubChem CID 12994034) has the molecular formula C9H7F6NO and a molecular weight of 259.15 g/mol. Its IUPAC name is 2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol.

Molecular Properties

Compound Name2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol
PubChem CID12994034
Molecular FormulaC9H7F6NO
Molecular Weight259.15 g/mol
Exact Mass259.04
IUPAC Name2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol
SMILESNc1ccc(C(C(F)(F)F)C(F)(F)F)cc1O
InChIInChI=1S/C9H7F6NO/c10-8(11,12)7(9(13,14)15)4-1-2-5(16)6(17)3-4/h1-3,7,17H,16H2
InChIKeyXVWJWPWCGSHRKX-UHFFFAOYSA-N
XLogP3.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
CID 12994030
2-amino-5-[(4-amino-3-hydroxyphenyl)-hydroxymethyl]phenol
CID 22289992
2-amino-5-[(1R)-1-aminoethyl]phenol
CID 55297300
1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
CID 170817629
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
2-amino-5-[amino(cyclobutyl)methyl]phenol
CID 130061977
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile
CID 130619063
2-amino-4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenol
CID 154087588
5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromophenol
CID 130612128
5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol
CID 66510873

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol?
The IUPAC name of 2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol (CID 12994034) is 2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol.
What is the SMILES notation for 2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol?
The canonical SMILES for 2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol is Nc1ccc(C(C(F)(F)F)C(F)(F)F)cc1O.
What is the InChIKey of 2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol?
The InChIKey is XVWJWPWCGSHRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO/c10-8(11,12)7(9(13,14)15)4-1-2-5(16)6(17)3-4/h1-3,7,17H,16H2.
What are the key properties of 2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol?
2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol has a molecular weight of 259.15 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol is sourced from PubChem (CID 12994034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).