6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C19H23F3N2O2 — CID 91312947

IUPAC6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCCCCCn1c(O)c2c(c1O)C2(CC(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C19H23F3N2O2/c1-2-3-4-5-9-24-16(25)14-15(17(24)26)18(14,11-19(20,21)22)12-7-6-8-13(23)10-12/h6-8,10,25-26H,2-5,9,11,23H2,1H3
InChIKeyRHSZCEZXBPIUEV-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.66
Rot. Bonds7

About 6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 91312947) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID91312947
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCCCCCn1c(O)c2c(c1O)C2(CC(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C19H23F3N2O2/c1-2-3-4-5-9-24-16(25)14-15(17(24)26)18(14,11-19(20,21)22)12-7-6-8-13(23)10-12/h6-8,10,25-26H,2-5,9,11,23H2,1H3
InChIKeyRHSZCEZXBPIUEV-UHFFFAOYSA-N
XLogP4.66
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(Trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90940790
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53740704
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54348974
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
CID 54395278
8-Propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90706506
(7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90746594
(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5,11-triene-3,5-diol
CID 90790514
(1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90837201

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 91312947) is 6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CCCCCCn1c(O)c2c(c1O)C2(CC(F)(F)F)c1cccc(N)c1.
What is the InChIKey of 6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is RHSZCEZXBPIUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c1-2-3-4-5-9-24-16(25)14-15(17(24)26)18(14,11-19(20,21)22)12-7-6-8-13(23)10-12/h6-8,10,25-26H,2-5,9,11,23H2,1H3.
What are the key properties of 6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 368.40 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 91312947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).