1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine

C13H20F3N3O4 — CID 163154414

IUPAC1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine
SMILESCCCN(CCC)c1c(N(O)O)cc(C(F)(F)F)cc1N(O)O
InChIInChI=1S/C13H20F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8,20-23H,3-6H2,1-2H3
InChIKeyONWOVUMGNGXDJO-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.50
Rot. Bonds7

About 1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine

1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine (PubChem CID 163154414) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine
PubChem CID163154414
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Name1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine
SMILESCCCN(CCC)c1c(N(O)O)cc(C(F)(F)F)cc1N(O)O
InChIInChI=1S/C13H20F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8,20-23H,3-6H2,1-2H3
InChIKeyONWOVUMGNGXDJO-UHFFFAOYSA-N
XLogP3.50
TPSA90.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine?
The IUPAC name of 1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine (CID 163154414) is 1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine is CCCN(CCC)c1c(N(O)O)cc(C(F)(F)F)cc1N(O)O.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine?
The InChIKey is ONWOVUMGNGXDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8,20-23H,3-6H2,1-2H3.
What are the key properties of 1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine?
1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine has a molecular weight of 339.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetrahydroxy-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2,3-triamine is sourced from PubChem (CID 163154414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).