2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol

C22H28F3NO3 — CID 177201956

IUPAC2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol
SMILESCc1c(O)c(N)c(OC(F)(F)F)c(O)c1C(C)(C)CC(C)(C)Cc1ccccc1
InChIInChI=1S/C22H28F3NO3/c1-13-15(18(28)19(16(26)17(13)27)29-22(23,24)25)21(4,5)12-20(2,3)11-14-9-7-6-8-10-14/h6-10,27-28H,11-12,26H2,1-5H3
InChIKeyGLQLDJHYOWTLPR-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.82
Rot. Bonds6

About 2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol

2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol (PubChem CID 177201956) has the molecular formula C22H28F3NO3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol
PubChem CID177201956
Molecular FormulaC22H28F3NO3
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Name2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol
SMILESCc1c(O)c(N)c(OC(F)(F)F)c(O)c1C(C)(C)CC(C)(C)Cc1ccccc1
InChIInChI=1S/C22H28F3NO3/c1-13-15(18(28)19(16(26)17(13)27)29-22(23,24)25)21(4,5)12-20(2,3)11-14-9-7-6-8-10-14/h6-10,27-28H,11-12,26H2,1-5H3
InChIKeyGLQLDJHYOWTLPR-UHFFFAOYSA-N
XLogP5.82
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.82
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

6-Amino-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol
CID 168269151
Rhodoquinonol-9
CID 134160348
4-(4-Amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
CID 165401921
2-Methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol
CID 166782186
4-(4-Aminophenyl)-2,3,5,6-tetrakis(trifluoromethoxy)aniline
CID 176324911
4-(4-Aminophenyl)-2,3,6-tris(trifluoromethoxy)aniline
CID 176324920
4-(4-Aminophenyl)-2,3,5-tris(trifluoromethoxy)aniline
CID 176324921
3-Amino-5-methyl-2-(trifluoromethoxy)benzene-1,4-diol
CID 177201961
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
3-Amino-2-methoxy-5-(trifluoromethyl)benzene-1,4-diol
CID 177201966

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol?
The IUPAC name of 2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol (CID 177201956) is 2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol.
What is the SMILES notation for 2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol?
The canonical SMILES for 2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol is Cc1c(O)c(N)c(OC(F)(F)F)c(O)c1C(C)(C)CC(C)(C)Cc1ccccc1.
What is the InChIKey of 2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol?
The InChIKey is GLQLDJHYOWTLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO3/c1-13-15(18(28)19(16(26)17(13)27)29-22(23,24)25)21(4,5)12-20(2,3)11-14-9-7-6-8-10-14/h6-10,27-28H,11-12,26H2,1-5H3.
What are the key properties of 2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol?
2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol has a molecular weight of 411.46 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol is sourced from PubChem (CID 177201956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).