3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol

C8H8F3NO3 — CID 177201961

IUPAC3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol
SMILESCc1cc(O)c(OC(F)(F)F)c(N)c1O
InChIInChI=1S/C8H8F3NO3/c1-3-2-4(13)7(5(12)6(3)14)15-8(9,10)11/h2,13-14H,12H2,1H3
InChIKeyRPSGDOAFVXIPNP-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.89
Rot. Bonds1

About 3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol

3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol (PubChem CID 177201961) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol.

Molecular Properties

Compound Name3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol
PubChem CID177201961
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol
SMILESCc1cc(O)c(OC(F)(F)F)c(N)c1O
InChIInChI=1S/C8H8F3NO3/c1-3-2-4(13)7(5(12)6(3)14)15-8(9,10)11/h2,13-14H,12H2,1H3
InChIKeyRPSGDOAFVXIPNP-UHFFFAOYSA-N
XLogP1.89
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-Trimethoxy-3-methylaniline
CID 23250125
Rhodoquinonol-9
CID 134160348
2-Amino-3-(difluoromethoxy)-6-methylphenol
CID 89369173
2-Amino-6-(difluoromethoxy)-3-methylphenol
CID 89369180
2-Amino-3-methyl-6-(trifluoromethoxy)phenol
CID 89369183
2-Amino-6-methyl-3-(trifluoromethoxy)phenol
CID 90126577
2-Amino-6-(fluoromethoxy)-3-methylphenol
CID 90128200
3-Amino-2-methoxy-5-(2,2,2-trifluoroethyl)phenol
CID 153717939
2-Amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol
CID 177201956
2-Amino-5-(1-ethylsulfanyl-2-methylpropan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol
CID 177201962
2-Amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol
CID 177201963
2-Amino-3-methoxy-6-(trifluoromethyl)-5-(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol
CID 177201965

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol?
The IUPAC name of 3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol (CID 177201961) is 3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol.
What is the SMILES notation for 3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol?
The canonical SMILES for 3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol is Cc1cc(O)c(OC(F)(F)F)c(N)c1O.
What is the InChIKey of 3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol?
The InChIKey is RPSGDOAFVXIPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c1-3-2-4(13)7(5(12)6(3)14)15-8(9,10)11/h2,13-14H,12H2,1H3.
What are the key properties of 3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol?
3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol has a molecular weight of 223.15 g/mol, XLogP of 1.89, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol is sourced from PubChem (CID 177201961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).