(5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

C15H19F2NO3 — CID 155286375

IUPAC(5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
SMILESOc1ccc2c(c1O)CC[C@@H](NCC1CC(F)(F)C1)[C@@H]2O
InChIInChI=1S/C15H19F2NO3/c16-15(17)5-8(6-15)7-18-11-3-1-10-9(13(11)20)2-4-12(19)14(10)21/h2,4,8,11,13,18-21H,1,3,5-7H2/t11-,13-/m1/s1
InChIKeyBPELBQWDPXGOEU-DGCLKSJQSA-N
MW299.32 g/mol
LogP2.08
Rot. Bonds3

About (5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

(5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol (PubChem CID 155286375) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is (5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol.

Molecular Properties

Compound Name(5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
PubChem CID155286375
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name(5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
SMILESOc1ccc2c(c1O)CC[C@@H](NCC1CC(F)(F)C1)[C@@H]2O
InChIInChI=1S/C15H19F2NO3/c16-15(17)5-8(6-15)7-18-11-3-1-10-9(13(11)20)2-4-12(19)14(10)21/h2,4,8,11,13,18-21H,1,3,5-7H2/t11-,13-/m1/s1
InChIKeyBPELBQWDPXGOEU-DGCLKSJQSA-N
XLogP2.08
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
The IUPAC name of (5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol (CID 155286375) is (5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol.
What is the SMILES notation for (5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
The canonical SMILES for (5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol is Oc1ccc2c(c1O)CC[C@@H](NCC1CC(F)(F)C1)[C@@H]2O.
What is the InChIKey of (5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
The InChIKey is BPELBQWDPXGOEU-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H19F2NO3/c16-15(17)5-8(6-15)7-18-11-3-1-10-9(13(11)20)2-4-12(19)14(10)21/h2,4,8,11,13,18-21H,1,3,5-7H2/t11-,13-/m1/s1.
What are the key properties of (5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
(5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol has a molecular weight of 299.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(3,3-difluorocyclobutyl)methylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol is sourced from PubChem (CID 155286375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).