(1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one

C18H18FN3O — CID 11312953

IUPAC(1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@H]2C/C(=C\c3cn(-c4ccc(F)cc4)nn3)C(=O)[C@@H]1C2
InChIInChI=1S/C18H18FN3O/c1-18(2)12-7-11(17(23)16(18)9-12)8-14-10-22(21-20-14)15-5-3-13(19)4-6-15/h3-6,8,10,12,16H,7,9H2,1-2H3/b11-8+/t12-,16-/m0/s1
InChIKeyZSJZQMAQFIXWPI-YBXGNVEJSA-N
MW311.36 g/mol
LogP3.42
Rot. Bonds2

About (1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one

(1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one (PubChem CID 11312953) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is (1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
PubChem CID11312953
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name(1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@H]2C/C(=C\c3cn(-c4ccc(F)cc4)nn3)C(=O)[C@@H]1C2
InChIInChI=1S/C18H18FN3O/c1-18(2)12-7-11(17(23)16(18)9-12)8-14-10-22(21-20-14)15-5-3-13(19)4-6-15/h3-6,8,10,12,16H,7,9H2,1-2H3/b11-8+/t12-,16-/m0/s1
InChIKeyZSJZQMAQFIXWPI-YBXGNVEJSA-N
XLogP3.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one (CID 11312953) is (1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one is CC1(C)[C@H]2C/C(=C\c3cn(-c4ccc(F)cc4)nn3)C(=O)[C@@H]1C2.
What is the InChIKey of (1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The InChIKey is ZSJZQMAQFIXWPI-YBXGNVEJSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-18(2)12-7-11(17(23)16(18)9-12)8-14-10-22(21-20-14)15-5-3-13(19)4-6-15/h3-6,8,10,12,16H,7,9H2,1-2H3/b11-8+/t12-,16-/m0/s1.
What are the key properties of (1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
(1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one has a molecular weight of 311.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5R)-3-[[1-(4-fluorophenyl)triazol-4-yl]methylidene]-6,6-dimethylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 11312953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).