2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol

C18H18F6N2O2 — CID 58516612

IUPAC2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1cc(-c2ccc(N)c(C(C)(O)C(F)(F)F)c2)ccc1N)C(F)(F)F
InChIInChI=1S/C18H18F6N2O2/c1-15(27,17(19,20)21)11-7-9(3-5-13(11)25)10-4-6-14(26)12(8-10)16(2,28)18(22,23)24/h3-8,27-28H,25-26H2,1-2H3
InChIKeyARMJAJJXWWMQPN-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.06
Rot. Bonds3

About 2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 58516612) has the molecular formula C18H18F6N2O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID58516612
Molecular FormulaC18H18F6N2O2
Molecular Weight408.34 g/mol
Exact Mass408.13
IUPAC Name2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1cc(-c2ccc(N)c(C(C)(O)C(F)(F)F)c2)ccc1N)C(F)(F)F
InChIInChI=1S/C18H18F6N2O2/c1-15(27,17(19,20)21)11-7-9(3-5-13(11)25)10-4-6-14(26)12(8-10)16(2,28)18(22,23)24/h3-8,27-28H,25-26H2,1-2H3
InChIKeyARMJAJJXWWMQPN-UHFFFAOYSA-N
XLogP4.06
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tris(p-aminophenyl)methanol
CID 10084
2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 577801
(4-Amino-3'-chloro-biphenyl-3-yl)-dimethyl-methanol
CID 15908132
2-(2-Amino-5-methyl-phenyl)-1,1,1,3,3,3-hexafluoro-propan-2-ol
CID 320085
1-(2-Aminophenyl)-1,2-diphenylethanol
CID 2803358
4,4'-Diaminotrityl alcohol
CID 92637
2-(2-Aminophenyl)propan-2-ol
CID 253527
(2-Aminophenyl)(diphenyl)methanol
CID 2749076
3-(2-Aminophenyl)pentan-3-ol
CID 10607441
2-(4-Amino-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 1275346
(2-Aminophenyl)[bis(4-methylphenyl)]methanol
CID 2975188
(2-Amino-5-methylphenyl)(phenyl)methanol
CID 2861941

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 58516612) is 2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1cc(-c2ccc(N)c(C(C)(O)C(F)(F)F)c2)ccc1N)C(F)(F)F.
What is the InChIKey of 2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ARMJAJJXWWMQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O2/c1-15(27,17(19,20)21)11-7-9(3-5-13(11)25)10-4-6-14(26)12(8-10)16(2,28)18(22,23)24/h3-8,27-28H,25-26H2,1-2H3.
What are the key properties of 2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 408.34 g/mol, XLogP of 4.06, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[4-amino-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 58516612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).