5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol

C6H7F3N2O — CID 151935174

IUPAC5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol
SMILESNC1(N)C(F)=C(F)C=C(O)C1F
InChIInChI=1S/C6H7F3N2O/c7-2-1-3(12)5(9)6(10,11)4(2)8/h1,5,12H,10-11H2
InChIKeySZQDXTOFWAPADM-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.54
Rot. Bonds

About 5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol

5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol (PubChem CID 151935174) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol
PubChem CID151935174
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol
SMILESNC1(N)C(F)=C(F)C=C(O)C1F
InChIInChI=1S/C6H7F3N2O/c7-2-1-3(12)5(9)6(10,11)4(2)8/h1,5,12H,10-11H2
InChIKeySZQDXTOFWAPADM-UHFFFAOYSA-N
XLogP0.54
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrafluorocyclohexa-1,5-diene-1,4-diol
CID 89420440
3-(1-aminocyclopentyl)-6-fluorobenzene-1,2-diol
CID 117301232
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-fluorophenol
CID 171260974
3-(1-aminocyclohexyl)-6-fluorobenzene-1,2-diol
CID 117323320
5-amino-5,6-dimethylcyclohexa-1,3-dien-1-ol
CID 67535998
4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorophenol
CID 117303739
4-(1-aminocyclopropyl)-2,5-difluorophenol
CID 117280020
4-(1-amino-3-fluorocyclobutyl)phenol
CID 105439372
2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol
CID 175402832
1,2,3,4,5,5,6,6,7,7-decafluorobicyclo[2.2.1]hept-2-ene
CID 15573718
rutherfordium;2,2,3-trifluorocyclopropan-1-ol
CID 59685229
1,2,3,4,5,6-hexafluorocyclohexa-2,4-dien-1-ol
CID 175095832

Frequently Asked Questions

What is the IUPAC name of 5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol?
The IUPAC name of 5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol (CID 151935174) is 5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol?
The canonical SMILES for 5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol is NC1(N)C(F)=C(F)C=C(O)C1F.
What is the InChIKey of 5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol?
The InChIKey is SZQDXTOFWAPADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c7-2-1-3(12)5(9)6(10,11)4(2)8/h1,5,12H,10-11H2.
What are the key properties of 5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol?
5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol has a molecular weight of 180.13 g/mol, XLogP of 0.54, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diamino-3,4,6-trifluorocyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 151935174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).