(1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C16H13F3N2O2 — CID 91612082

IUPAC(1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESNc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)9-4-10(20)6-11(5-9)21-14(22)12-7-1-2-8(3-7)13(12)15(21)23/h1-2,4-8,22-23H,3,20H2/t7-,8+
InChIKeyVXNHVWIFYCZZIU-OCAPTIKFSA-N
MW322.29 g/mol
LogP3.63
Rot. Bonds1

About (1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91612082) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is (1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91612082
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name(1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESNc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)9-4-10(20)6-11(5-9)21-14(22)12-7-1-2-8(3-7)13(12)15(21)23/h1-2,4-8,22-23H,3,20H2/t7-,8+
InChIKeyVXNHVWIFYCZZIU-OCAPTIKFSA-N
XLogP3.63
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91612082) is (1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Nc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is VXNHVWIFYCZZIU-OCAPTIKFSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c17-16(18,19)9-4-10(20)6-11(5-9)21-14(22)12-7-1-2-8(3-7)13(12)15(21)23/h1-2,4-8,22-23H,3,20H2/t7-,8+.
What are the key properties of (1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 322.29 g/mol, XLogP of 3.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91612082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).