2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol

C9H10F3NO2 — CID 131515495

IUPAC2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol
SMILESN[C@H](CC(F)(F)F)c1cc(O)ccc1O
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)4-7(13)6-3-5(14)1-2-8(6)15/h1-3,7,14-15H,4,13H2/t7-/m1/s1
InChIKeyZWZYQCXZTYMWHC-SSDOTTSWSA-N
MW221.18 g/mol
LogP2.05
Rot. Bonds2

About 2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol

2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol (PubChem CID 131515495) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol
PubChem CID131515495
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol
SMILESN[C@H](CC(F)(F)F)c1cc(O)ccc1O
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)4-7(13)6-3-5(14)1-2-8(6)15/h1-3,7,14-15H,4,13H2/t7-/m1/s1
InChIKeyZWZYQCXZTYMWHC-SSDOTTSWSA-N
XLogP2.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171202696
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171222254
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
CID 171217267
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol
CID 131296341
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol
CID 55265459
2-[(1R)-1,5-diaminopentyl]benzene-1,4-diol
CID 171201118
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014
2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703
4-[(1R)-1-amino-3,3,3-trifluoropropyl]-2-fluorophenol;hydrochloride
CID 171198755
(1S)-3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 103693880

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol?
The IUPAC name of 2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol (CID 131515495) is 2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol?
The canonical SMILES for 2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol is N[C@H](CC(F)(F)F)c1cc(O)ccc1O.
What is the InChIKey of 2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol?
The InChIKey is ZWZYQCXZTYMWHC-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10F3NO2/c10-9(11,12)4-7(13)6-3-5(14)1-2-8(6)15/h1-3,7,14-15H,4,13H2/t7-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol?
2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol has a molecular weight of 221.18 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol is sourced from PubChem (CID 131515495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).