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

C12H11F9N2O2 — CID 167699667

IUPAC2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(O)(c1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(N)c1N)C(F)(F)F
InChIInChI=1S/C12H11F9N2O2/c1-8(24,10(13,14)15)5-2-4(3-6(22)7(5)23)9(25,11(16,17)18)12(19,20)21/h2-3,24-25H,22-23H2,1H3
InChIKeyFWJGJWIEPDRSMB-UHFFFAOYSA-N
MW386.21 g/mol
LogP2.93
Rot. Bonds2

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

2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 167699667) has the molecular formula C12H11F9N2O2 and a molecular weight of 386.21 g/mol. Its IUPAC name is 2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID167699667
Molecular FormulaC12H11F9N2O2
Molecular Weight386.21 g/mol
Exact Mass386.07
IUPAC Name2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(O)(c1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(N)c1N)C(F)(F)F
InChIInChI=1S/C12H11F9N2O2/c1-8(24,10(13,14)15)5-2-4(3-6(22)7(5)23)9(25,11(16,17)18)12(19,20)21/h2-3,24-25H,22-23H2,1H3
InChIKeyFWJGJWIEPDRSMB-UHFFFAOYSA-N
XLogP2.93
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 167699667) is 2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(O)(c1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(N)c1N)C(F)(F)F.
What is the InChIKey of 2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is FWJGJWIEPDRSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F9N2O2/c1-8(24,10(13,14)15)5-2-4(3-6(22)7(5)23)9(25,11(16,17)18)12(19,20)21/h2-3,24-25H,22-23H2,1H3.
What are the key properties of 2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 386.21 g/mol, XLogP of 2.93, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 167699667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).