4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile

C16H8F4N2O2 — CID 91390458

IUPAC4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c(F)c1F
InChIInChI=1S/C16H8F4N2O2/c17-10-7(4-21)11(18)13(20)14(12(10)19)22-15(23)8-5-1-2-6(3-5)9(8)16(22)24/h1-2,5-6,23-24H,3H2/t5-,6+
InChIKeyHDSLNNCXEWEBMH-OLQVQODUSA-N
MW336.24 g/mol
LogP3.46
Rot. Bonds1

About 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile

4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 91390458) has the molecular formula C16H8F4N2O2 and a molecular weight of 336.24 g/mol. Its IUPAC name is 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID91390458
Molecular FormulaC16H8F4N2O2
Molecular Weight336.24 g/mol
Exact Mass336.05
IUPAC Name4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c(F)c1F
InChIInChI=1S/C16H8F4N2O2/c17-10-7(4-21)11(18)13(20)14(12(10)19)22-15(23)8-5-1-2-6(3-5)9(8)16(22)24/h1-2,5-6,23-24H,3H2/t5-,6+
InChIKeyHDSLNNCXEWEBMH-OLQVQODUSA-N
XLogP3.46
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile (CID 91390458) is 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c(F)c1F.
What is the InChIKey of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is HDSLNNCXEWEBMH-OLQVQODUSA-N. The full InChI is InChI=1S/C16H8F4N2O2/c17-10-7(4-21)11(18)13(20)14(12(10)19)22-15(23)8-5-1-2-6(3-5)9(8)16(22)24/h1-2,5-6,23-24H,3H2/t5-,6+.
What are the key properties of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile?
4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 336.24 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 91390458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).