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

C16H24F3NO4 — CID 177201963

IUPAC2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol
SMILESCc1c(O)c(N)c(OC(F)(F)F)c(O)c1C(C)(C)CC(C)(C)CO
InChIInChI=1S/C16H24F3NO4/c1-8-9(15(4,5)6-14(2,3)7-21)12(23)13(10(20)11(8)22)24-16(17,18)19/h21-23H,6-7,20H2,1-5H3
InChIKeyIFNKARXGCIJFME-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.57
Rot. Bonds5

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

2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol (PubChem CID 177201963) has the molecular formula C16H24F3NO4 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol.

Molecular Properties

Compound Name2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol
PubChem CID177201963
Molecular FormulaC16H24F3NO4
Molecular Weight351.37 g/mol
Exact Mass351.17
IUPAC Name2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol
SMILESCc1c(O)c(N)c(OC(F)(F)F)c(O)c1C(C)(C)CC(C)(C)CO
InChIInChI=1S/C16H24F3NO4/c1-8-9(15(4,5)6-14(2,3)7-21)12(23)13(10(20)11(8)22)24-16(17,18)19/h21-23H,6-7,20H2,1-5H3
InChIKeyIFNKARXGCIJFME-UHFFFAOYSA-N
XLogP3.57
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

Rhodoquinonol-9
CID 134160348
2-Methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol
CID 166782186
2-Amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol
CID 177201956
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-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
2-amino-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]benzene-1,4-diol
CID 57345913
2-Amino-5-(3,7-dimethyloctyl)-3-methoxy-6-methylbenzene-1,4-diol
CID 91826049
2-amino-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methoxy-6-methylbenzene-1,4-diol
CID 156583289
2-amino-5-[(2E,6E,10Z,14E,18Z,22E,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methoxy-6-methylbenzene-1,4-diol
CID 156599557
2-amino-5-[(2E,6Z,12E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,12,14,18,22,26,30,34,38-decaenyl]-3-methoxy-6-methylbenzene-1,4-diol
CID 177866491

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol?
The IUPAC name of 2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol (CID 177201963) is 2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol.
What is the SMILES notation for 2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol?
The canonical SMILES for 2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol is Cc1c(O)c(N)c(OC(F)(F)F)c(O)c1C(C)(C)CC(C)(C)CO.
What is the InChIKey of 2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol?
The InChIKey is IFNKARXGCIJFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO4/c1-8-9(15(4,5)6-14(2,3)7-21)12(23)13(10(20)11(8)22)24-16(17,18)19/h21-23H,6-7,20H2,1-5H3.
What are the key properties of 2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol?
2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol has a molecular weight of 351.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5-hydroxy-2,4,4-trimethylpentan-2-yl)-6-methyl-3-(trifluoromethoxy)benzene-1,4-diol is sourced from PubChem (CID 177201963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).